3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide

C23H22N4O3S — CID 90375232

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide
SMILESCc1noc(C)c1-c1cc(C(N)=S)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2c1
InChIInChI=1S/C23H22N4O3S/c1-12-20(13(2)30-26-12)15-9-17-16-4-3-14(23(28)27-5-7-29-8-6-27)11-19(16)25-21(17)18(10-15)22(24)31/h3-4,9-11,25H,5-8H2,1-2H3,(H2,24,31)
InChIKeyXHOODFBGSJDOAN-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.70
Rot. Bonds3

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide

3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide (PubChem CID 90375232) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide
PubChem CID90375232
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide
SMILESCc1noc(C)c1-c1cc(C(N)=S)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2c1
InChIInChI=1S/C23H22N4O3S/c1-12-20(13(2)30-26-12)15-9-17-16-4-3-14(23(28)27-5-7-29-8-6-27)11-19(16)25-21(17)18(10-15)22(24)31/h3-4,9-11,25H,5-8H2,1-2H3,(H2,24,31)
InChIKeyXHOODFBGSJDOAN-UHFFFAOYSA-N
XLogP3.70
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide (CID 90375232) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide is Cc1noc(C)c1-c1cc(C(N)=S)c2[nH]c3cc(C(=O)N4CCOCC4)ccc3c2c1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide?
The InChIKey is XHOODFBGSJDOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-12-20(13(2)30-26-12)15-9-17-16-4-3-14(23(28)27-5-7-29-8-6-27)11-19(16)25-21(17)18(10-15)22(24)31/h3-4,9-11,25H,5-8H2,1-2H3,(H2,24,31).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide has a molecular weight of 434.52 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carbothioamide is sourced from PubChem (CID 90375232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).