4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

C21H22N4O2S2 — CID 139371137

IUPAC4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H22N4O2S2/c1-28-12-11-17(23-19(26)15-7-9-16(22)10-8-15)20(27)25-21-24-18(13-29-21)14-5-3-2-4-6-14/h2-10,13,17H,11-12,22H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyQTPCQAYLBQHGKD-UHFFFAOYSA-N
MW426.57 g/mol
LogP3.88
Rot. Bonds8

About 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide

4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 139371137) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
PubChem CID139371137
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H22N4O2S2/c1-28-12-11-17(23-19(26)15-7-9-16(22)10-8-15)20(27)25-21-24-18(13-29-21)14-5-3-2-4-6-14/h2-10,13,17H,11-12,22H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyQTPCQAYLBQHGKD-UHFFFAOYSA-N
XLogP3.88
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]benzoic acid
CID 139371490
4-(aminomethyl)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139370757
4-(hydroxymethyl)-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139371580
4-amino-N-[(2S)-1-[[4-(3-cyano-5-phenylphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide;sulfane
CID 162060231
N-[(2S)-1-[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-aminobenzamide
CID 155792373
1-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]pyrrole-3-carboxamide
CID 155036794
2-hydroxy-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 175350805
ethane;4-(methanesulfonamido)-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide;molecular hydrogen
CID 153333106
3-ethyl-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide
CID 139386638
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl]carbamic acid
CID 139370758
[3-[[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamoyl]phenyl] carbamate
CID 175098528
N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]quinoline-2-carboxamide
CID 167985672

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The IUPAC name of 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide (CID 139371137) is 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide.
What is the SMILES notation for 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The canonical SMILES for 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
The InChIKey is QTPCQAYLBQHGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-28-12-11-17(23-19(26)15-7-9-16(22)10-8-15)20(27)25-21-24-18(13-29-21)14-5-3-2-4-6-14/h2-10,13,17H,11-12,22H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide?
4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 426.57 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-methylsulfanyl-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 139371137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).