5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide

C19H23N3O3S — CID 126431934

IUPAC5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCCCC[C@H](NC(=O)c1cccc(-c2ccc(C(=O)NC)s2)c1)C(N)=O
InChIInChI=1S/C19H23N3O3S/c1-3-4-8-14(17(20)23)22-18(24)13-7-5-6-12(11-13)15-9-10-16(26-15)19(25)21-2/h5-7,9-11,14H,3-4,8H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t14-/m0/s1
InChIKeyKKXMWFDUDHJMDP-AWEZNQCLSA-N
MW373.48 g/mol
LogP2.55
Rot. Bonds8

About 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide

5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide (PubChem CID 126431934) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
PubChem CID126431934
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
SMILESCCCC[C@H](NC(=O)c1cccc(-c2ccc(C(=O)NC)s2)c1)C(N)=O
InChIInChI=1S/C19H23N3O3S/c1-3-4-8-14(17(20)23)22-18(24)13-7-5-6-12(11-13)15-9-10-16(26-15)19(25)21-2/h5-7,9-11,14H,3-4,8H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t14-/m0/s1
InChIKeyKKXMWFDUDHJMDP-AWEZNQCLSA-N
XLogP2.55
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-amino-5-oxo-4-[(5-phenylthiophene-2-carbonyl)amino]pentanoic acid
CID 143394412
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N-[(2R)-1-amino-1-oxohexan-2-yl]-4-(2-hydroxy-5-methylphenyl)benzamide
CID 126449357
N-(1-amino-1-oxooctan-2-yl)-4-tert-butylbenzamide
CID 70883939
N-[(2S)-6-methylheptan-2-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 92760464
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
5-[3-[[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 126440905
(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031784
5-[3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 72914641
N-(1-amino-1-oxohexan-2-yl)-4-(5-amino-3-pyridinyl)benzamide
CID 119068625
2-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43469771
(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120614981

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide (CID 126431934) is 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide is CCCC[C@H](NC(=O)c1cccc(-c2ccc(C(=O)NC)s2)c1)C(N)=O.
What is the InChIKey of 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
The InChIKey is KKXMWFDUDHJMDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-4-8-14(17(20)23)22-18(24)13-7-5-6-12(11-13)15-9-10-16(26-15)19(25)21-2/h5-7,9-11,14H,3-4,8H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t14-/m0/s1.
What are the key properties of 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide?
5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2S)-1-amino-1-oxohexan-2-yl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 126431934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).