3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol

C22H29N5O3S2 — CID 3742279

IUPAC3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol
SMILESCSc1nc(NCCCO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4
InChIInChI=1S/C22H29N5O3S2/c1-22(2)11-13-14(12-30-22)19(27-6-9-29-10-7-27)26-20-15(13)16-17(32-20)18(23-5-4-8-28)25-21(24-16)31-3/h28H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyXFWMKKFCIHBIDD-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.44
Rot. Bonds6

About 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol

3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol (PubChem CID 3742279) has the molecular formula C22H29N5O3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol
PubChem CID3742279
Molecular FormulaC22H29N5O3S2
Molecular Weight475.64 g/mol
Exact Mass475.17
IUPAC Name3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol
SMILESCSc1nc(NCCCO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4
InChIInChI=1S/C22H29N5O3S2/c1-22(2)11-13-14(12-30-22)19(27-6-9-29-10-7-27)26-20-15(13)16-17(32-20)18(23-5-4-8-28)25-21(24-16)31-3/h28H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyXFWMKKFCIHBIDD-UHFFFAOYSA-N
XLogP3.44
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol?
The IUPAC name of 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol (CID 3742279) is 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol is CSc1nc(NCCCO)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4.
What is the InChIKey of 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol?
The InChIKey is XFWMKKFCIHBIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S2/c1-22(2)11-13-14(12-30-22)19(27-6-9-29-10-7-27)26-20-15(13)16-17(32-20)18(23-5-4-8-28)25-21(24-16)31-3/h28H,4-12H2,1-3H3,(H,23,24,25).
What are the key properties of 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol?
3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol has a molecular weight of 475.64 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-15-methylsulfanyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)amino]propan-1-ol is sourced from PubChem (CID 3742279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).