[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid

C23H23N3O4S — CID 174779670

IUPAC[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1c(CS(=O)O)cccc1n2CC1CC1
InChIInChI=1S/C23H23N3O4S/c1-12-20(13(2)30-25-12)16-8-17-21-15(11-31(28)29)4-3-5-19(21)26(10-14-6-7-14)22(17)18(9-16)23(24)27/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H2,24,27)(H,28,29)
InChIKeyJZTFUTJMKDXPDT-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.30
Rot. Bonds6

About [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid

[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid (PubChem CID 174779670) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid
PubChem CID174779670
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid
SMILESCc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1c(CS(=O)O)cccc1n2CC1CC1
InChIInChI=1S/C23H23N3O4S/c1-12-20(13(2)30-25-12)16-8-17-21-15(11-31(28)29)4-3-5-19(21)26(10-14-6-7-14)22(17)18(9-16)23(24)27/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H2,24,27)(H,28,29)
InChIKeyJZTFUTJMKDXPDT-UHFFFAOYSA-N
XLogP4.30
TPSA111.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(cyclopropylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methylsulfonylcarbazole-1-carboxamide
CID 90375163
9-(cyclopropylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-morpholin-4-ylpropan-2-yl)carbazole-1-carboxamide
CID 90383665
6-bromo-8-carbamoyl-9-(cyclopropylmethyl)carbazole-2-carboxylic acid;tert-butyl 2-[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl]acetate
CID 159642357
3-bromo-9-(cyclopropylmethyl)carbazole-1-carboxamide
CID 141418547
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-4-carboxamide
CID 141409165
9-benzyl-6-(cyclopentylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 90376549
9-(cyclopropylmethyl)-7-[(2S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3-methyl-1,2-oxazol-4-yl)carbazole-1-carboxamide
CID 144692930
9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(methylamino)carbazole-4-carboxamide
CID 90375709
[9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-2-yl] morpholine-4-carboxylate
CID 90375379
9-benzyl-6-(cyclopentanecarbonylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)carbazole-4-carboxamide
CID 90383814
3-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(4-fluoropiperidine-1-carbonyl)-9-methylsulfonylcarbazole-1-carboxamide
CID 118644502
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]carbazole-4-carboxamide;ethane;methane
CID 145233051

Frequently Asked Questions

What is the IUPAC name of [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid?
The IUPAC name of [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid (CID 174779670) is [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid.
What is the SMILES notation for [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid?
The canonical SMILES for [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid is Cc1noc(C)c1-c1cc(C(N)=O)c2c(c1)c1c(CS(=O)O)cccc1n2CC1CC1.
What is the InChIKey of [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid?
The InChIKey is JZTFUTJMKDXPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-12-20(13(2)30-25-12)16-8-17-21-15(11-31(28)29)4-3-5-19(21)26(10-14-6-7-14)22(17)18(9-16)23(24)27/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H2,24,27)(H,28,29).
What are the key properties of [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid?
[8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid has a molecular weight of 437.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-carbamoyl-9-(cyclopropylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-4-yl]methanesulfinic acid is sourced from PubChem (CID 174779670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).