N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C23H23N3O2S2 — CID 31344407

IUPACN-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NCc2cccc(NC(=O)C3CC3)c2)cs1
InChIInChI=1S/C23H23N3O2S2/c1-15-25-19(13-29-15)14-30-21-8-3-2-7-20(21)23(28)24-12-16-5-4-6-18(11-16)26-22(27)17-9-10-17/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,24,28)(H,26,27)
InChIKeyWTDUVUFUJISMBT-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.02
Rot. Bonds8

About N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 31344407) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID31344407
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC NameN-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NCc2cccc(NC(=O)C3CC3)c2)cs1
InChIInChI=1S/C23H23N3O2S2/c1-15-25-19(13-29-15)14-30-21-8-3-2-7-20(21)23(28)24-12-16-5-4-6-18(11-16)26-22(27)17-9-10-17/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,24,28)(H,26,27)
InChIKeyWTDUVUFUJISMBT-UHFFFAOYSA-N
XLogP5.02
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide with MolForge

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Related Compounds

1-[[3-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 138042381
methyl N-[4-[[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]methyl]phenyl]carbamate
CID 55964799
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 55581134
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-fluorobenzamide
CID 17498569
N-[3-[[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 24612754
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51339938
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CID 119241424
5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
CID 119234181
N-[2-(methylamino)propyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 120826597
N-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 42030584
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 31344407) is N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)NCc2cccc(NC(=O)C3CC3)c2)cs1.
What is the InChIKey of N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is WTDUVUFUJISMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-15-25-19(13-29-15)14-30-21-8-3-2-7-20(21)23(28)24-12-16-5-4-6-18(11-16)26-22(27)17-9-10-17/h2-8,11,13,17H,9-10,12,14H2,1H3,(H,24,28)(H,26,27).
What are the key properties of N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 437.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 31344407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).