5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide

C21H26ClN3O2S — CID 123270559

IUPAC5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide
SMILESCNc1ccc(Cl)cc1C(=O)NC(CC1CCCCC1)C(=O)Cc1nccs1
InChIInChI=1S/C21H26ClN3O2S/c1-23-17-8-7-15(22)12-16(17)21(27)25-18(11-14-5-3-2-4-6-14)19(26)13-20-24-9-10-28-20/h7-10,12,14,18,23H,2-6,11,13H2,1H3,(H,25,27)
InChIKeyVVQQBCVVUQIQMU-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.72
Rot. Bonds8

About 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide

5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide (PubChem CID 123270559) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide
PubChem CID123270559
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC Name5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide
SMILESCNc1ccc(Cl)cc1C(=O)NC(CC1CCCCC1)C(=O)Cc1nccs1
InChIInChI=1S/C21H26ClN3O2S/c1-23-17-8-7-15(22)12-16(17)21(27)25-18(11-14-5-3-2-4-6-14)19(26)13-20-24-9-10-28-20/h7-10,12,14,18,23H,2-6,11,13H2,1H3,(H,25,27)
InChIKeyVVQQBCVVUQIQMU-UHFFFAOYSA-N
XLogP4.72
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide?
The IUPAC name of 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide (CID 123270559) is 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide.
What is the SMILES notation for 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide?
The canonical SMILES for 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide is CNc1ccc(Cl)cc1C(=O)NC(CC1CCCCC1)C(=O)Cc1nccs1.
What is the InChIKey of 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide?
The InChIKey is VVQQBCVVUQIQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-23-17-8-7-15(22)12-16(17)21(27)25-18(11-14-5-3-2-4-6-14)19(26)13-20-24-9-10-28-20/h7-10,12,14,18,23H,2-6,11,13H2,1H3,(H,25,27).
What are the key properties of 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide?
5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide has a molecular weight of 419.98 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-cyclohexyl-3-oxo-4-(1,3-thiazol-2-yl)butan-2-yl]-2-(methylamino)benzamide is sourced from PubChem (CID 123270559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).