3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane

C100H94N14O13S2 — CID 158474291

IUPAC3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane
SMILESCC(=O)Nc1ccc2c(c1)c1cc3nc(C)oc3cc1n2C.CCCCN(CCCOS(=O)O)c1ccc2c(c1)c1cc3nc(C)oc3cc1n2C.Cc1ccc2[nH]c3cc4oc(C)nc4cc3c2c1.Cc1nc2cc3c(cc2o1)[nH]c1ccccc13.Cc1nc2cc3c4ccccc4n(C)c3cc2o1.Cc1nc2cc3c4ccccc4n(CCCS(O)(O)O)c3cc2o1
InChIInChI=1S/C22H27N3O4S.C17H15N3O2.C17H18N2O4S.2C15H12N2O.C14H10N2O/c1-4-5-9-25(10-6-11-28-30(26)27)16-7-8-20-17(12-16)18-13-19-22(29-15(2)23-19)14-21(18)24(20)3;1-9(21)18-11-4-5-15-12(6-11)13-7-14-17(22-10(2)19-14)8-16(13)20(15)3;1-11-18-14-9-13-12-5-2-3-6-15(12)19(7-4-8-24(20,21)22)16(13)10-17(14)23-11;1-8-3-4-12-10(5-8)11-6-14-15(7-13(11)17-12)18-9(2)16-14;1-9-16-12-7-11-10-5-3-4-6-13(10)17(2)14(11)8-15(12)18-9;1-8-15-13-6-10-9-4-2-3-5-11(9)16-12(10)7-14(13)17-8/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,26,27);4-8H,1-3H3,(H,18,21);2-3,5-6,9-10,20-22H,4,7-8H2,1H3;3-7,17H,1-2H3;3-8H,1-2H3;2-7,16H,1H3
InChIKeyHGSXAHBCVZTQJL-UHFFFAOYSA-N
MW1764.07 g/mol
LogP25.16
Rot. Bonds14

About 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane

3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane (PubChem CID 158474291) has the molecular formula C100H94N14O13S2 and a molecular weight of 1764.07 g/mol. Its IUPAC name is 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane.

Molecular Properties

Compound Name3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane
PubChem CID158474291
Molecular FormulaC100H94N14O13S2
Molecular Weight1764.07 g/mol
Exact Mass1762.66
IUPAC Name3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane
SMILESCC(=O)Nc1ccc2c(c1)c1cc3nc(C)oc3cc1n2C.CCCCN(CCCOS(=O)O)c1ccc2c(c1)c1cc3nc(C)oc3cc1n2C.Cc1ccc2[nH]c3cc4oc(C)nc4cc3c2c1.Cc1nc2cc3c(cc2o1)[nH]c1ccccc13.Cc1nc2cc3c4ccccc4n(C)c3cc2o1.Cc1nc2cc3c4ccccc4n(CCCS(O)(O)O)c3cc2o1
InChIInChI=1S/C22H27N3O4S.C17H15N3O2.C17H18N2O4S.2C15H12N2O.C14H10N2O/c1-4-5-9-25(10-6-11-28-30(26)27)16-7-8-20-17(12-16)18-13-19-22(29-15(2)23-19)14-21(18)24(20)3;1-9(21)18-11-4-5-15-12(6-11)13-7-14-17(22-10(2)19-14)8-16(13)20(15)3;1-11-18-14-9-13-12-5-2-3-6-15(12)19(7-4-8-24(20,21)22)16(13)10-17(14)23-11;1-8-3-4-12-10(5-8)11-6-14-15(7-13(11)17-12)18-9(2)16-14;1-9-16-12-7-11-10-5-3-4-6-13(10)17(2)14(11)8-15(12)18-9;1-8-15-13-6-10-9-4-2-3-5-11(9)16-12(10)7-14(13)17-8/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,26,27);4-8H,1-3H3,(H,18,21);2-3,5-6,9-10,20-22H,4,7-8H2,1H3;3-7,17H,1-2H3;3-8H,1-2H3;2-7,16H,1H3
InChIKeyHGSXAHBCVZTQJL-UHFFFAOYSA-N
XLogP25.16
TPSA347.04 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.07
LogP ≤ 525.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane?
The IUPAC name of 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane (CID 158474291) is 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane.
What is the SMILES notation for 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane?
The canonical SMILES for 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane is CC(=O)Nc1ccc2c(c1)c1cc3nc(C)oc3cc1n2C.CCCCN(CCCOS(=O)O)c1ccc2c(c1)c1cc3nc(C)oc3cc1n2C.Cc1ccc2[nH]c3cc4oc(C)nc4cc3c2c1.Cc1nc2cc3c(cc2o1)[nH]c1ccccc13.Cc1nc2cc3c4ccccc4n(C)c3cc2o1.Cc1nc2cc3c4ccccc4n(CCCS(O)(O)O)c3cc2o1.
What is the InChIKey of 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane?
The InChIKey is HGSXAHBCVZTQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S.C17H15N3O2.C17H18N2O4S.2C15H12N2O.C14H10N2O/c1-4-5-9-25(10-6-11-28-30(26)27)16-7-8-20-17(12-16)18-13-19-22(29-15(2)23-19)14-21(18)24(20)3;1-9(21)18-11-4-5-15-12(6-11)13-7-14-17(22-10(2)19-14)8-16(13)20(15)3;1-11-18-14-9-13-12-5-2-3-6-15(12)19(7-4-8-24(20,21)22)16(13)10-17(14)23-11;1-8-3-4-12-10(5-8)11-6-14-15(7-13(11)17-12)18-9(2)16-14;1-9-16-12-7-11-10-5-3-4-6-13(10)17(2)14(11)8-15(12)18-9;1-8-15-13-6-10-9-4-2-3-5-11(9)16-12(10)7-14(13)17-8/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,26,27);4-8H,1-3H3,(H,18,21);2-3,5-6,9-10,20-22H,4,7-8H2,1H3;3-7,17H,1-2H3;3-8H,1-2H3;2-7,16H,1H3.
What are the key properties of 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane?
3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane has a molecular weight of 1764.07 g/mol, XLogP of 25.16, 14 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)amino]propyl hydrogen sulfite;2,6-dimethyl-9H-[1,3]oxazolo[5,4-b]carbazole;2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazole;N-(2,9-dimethyl-[1,3]oxazolo[5,4-b]carbazol-6-yl)acetamide;2-methyl-9H-[1,3]oxazolo[5,4-b]carbazole;trihydroxy-[3-(2-methyl-[1,3]oxazolo[5,4-b]carbazol-9-yl)propyl]-λ4-sulfane is sourced from PubChem (CID 158474291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).