4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C20H25ClN2O2S — CID 39167661

IUPAC4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c(C)s1
InChIInChI=1S/C20H25ClN2O2S/c1-11(2)18(23-19(24)15-6-8-16(21)9-7-15)20(25)22-13(4)17-10-12(3)26-14(17)5/h6-11,13,18H,1-5H3,(H,22,25)(H,23,24)/t13-,18-/m0/s1
InChIKeyBYMNOVJDXINBFN-UGSOOPFHSA-N
MW392.95 g/mol
LogP4.65
Rot. Bonds6

About 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 39167661) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID39167661
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c(C)s1
InChIInChI=1S/C20H25ClN2O2S/c1-11(2)18(23-19(24)15-6-8-16(21)9-7-15)20(25)22-13(4)17-10-12(3)26-14(17)5/h6-11,13,18H,1-5H3,(H,22,25)(H,23,24)/t13-,18-/m0/s1
InChIKeyBYMNOVJDXINBFN-UGSOOPFHSA-N
XLogP4.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 39167663
N-[(2R)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 39167644
N-[(2S)-1-[[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51937950
2-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 51937947
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoro-3-methylbenzamide
CID 63212879
4-chloro-N-[3-methyl-1-oxo-1-(1-thiophen-2-ylethylamino)butan-2-yl]benzamide
CID 51151878
(2S)-N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 51937959
4-chloro-N-[(2S)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]benzamide
CID 7321021
3-bromo-5-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzamide
CID 107951852
4-(aminomethyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzamide;hydrochloride
CID 119287416
4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55595814
3-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methylbenzamide
CID 43696642

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 39167661) is 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is Cc1cc([C@H](C)NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)c(C)s1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is BYMNOVJDXINBFN-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-11(2)18(23-19(24)15-6-8-16(21)9-7-15)20(25)22-13(4)17-10-12(3)26-14(17)5/h6-11,13,18H,1-5H3,(H,22,25)(H,23,24)/t13-,18-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 392.95 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 39167661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).