5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide

C18H22ClN3O2S — CID 119816424

IUPAC5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(Cl)c(C(=O)NCc2cccs2)c1
InChIInChI=1S/C18H22ClN3O2S/c1-11(2)8-16(20)18(24)22-12-5-6-15(19)14(9-12)17(23)21-10-13-4-3-7-25-13/h3-7,9,11,16H,8,10,20H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyCTULIAXOKDXTQM-INIZCTEOSA-N
MW379.91 g/mol
LogP3.64
Rot. Bonds7

About 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide

5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 119816424) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID119816424
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(Cl)c(C(=O)NCc2cccs2)c1
InChIInChI=1S/C18H22ClN3O2S/c1-11(2)8-16(20)18(24)22-12-5-6-15(19)14(9-12)17(23)21-10-13-4-3-7-25-13/h3-7,9,11,16H,8,10,20H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyCTULIAXOKDXTQM-INIZCTEOSA-N
XLogP3.64
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
CID 119342335
5-[(2-amino-2-methylpropanoyl)amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide
CID 119342331
2-chloro-5-[(2-methoxyacetyl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 71859307
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-methylbenzamide
CID 119742691
N-[4-chloro-3-(thiophen-2-ylmethylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119342337
(2S)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 61179447
(2R)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 104902766
2,4-dichloro-5-(2-methylpropylsulfamoyl)-N-(thiophen-2-ylmethyl)benzamide
CID 78785955
2-amino-5-chloro-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
CID 114922128
2-amino-N-[3-chloro-4-(dimethylamino)phenyl]-4-methylpentanamide
CID 54862641
N-(2-amino-2-methylpropyl)-2-chloro-5-(2-methylpropanoylamino)benzamide
CID 119630765
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-fluorobenzamide
CID 61180404

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide (CID 119816424) is 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide is CC(C)C[C@H](N)C(=O)Nc1ccc(Cl)c(C(=O)NCc2cccs2)c1.
What is the InChIKey of 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is CTULIAXOKDXTQM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-11(2)8-16(20)18(24)22-12-5-6-15(19)14(9-12)17(23)21-10-13-4-3-7-25-13/h3-7,9,11,16H,8,10,20H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide?
5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 379.91 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 119816424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).