(2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

C22H20N4O2S2 — CID 40964410

IUPAC(2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCC[C@H](Sc1nc2ccccc2n1C(C)=O)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H20N4O2S2/c1-3-19(30-22-24-16-11-7-8-12-18(16)26(22)14(2)27)20(28)25-21-23-17(13-29-21)15-9-5-4-6-10-15/h4-13,19H,3H2,1-2H3,(H,23,25,28)/t19-/m0/s1
InChIKeyYHBQUAXVVHHDJE-IBGZPJMESA-N
MW436.56 g/mol
LogP5.33
Rot. Bonds6

About (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

(2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (PubChem CID 40964410) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
PubChem CID40964410
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name(2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESCC[C@H](Sc1nc2ccccc2n1C(C)=O)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H20N4O2S2/c1-3-19(30-22-24-16-11-7-8-12-18(16)26(22)14(2)27)20(28)25-21-23-17(13-29-21)15-9-5-4-6-10-15/h4-13,19H,3H2,1-2H3,(H,23,25,28)/t19-/m0/s1
InChIKeyYHBQUAXVVHHDJE-IBGZPJMESA-N
XLogP5.33
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 23742412
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 163326048
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 135422813
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(2-methyl-6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46305252
2-methyl-3-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 119670232
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)pentanamide
CID 139370957
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4031724
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23914763
4-fluoro-N-[3-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18899822
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7977672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (CID 40964410) is (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is CC[C@H](Sc1nc2ccccc2n1C(C)=O)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is YHBQUAXVVHHDJE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-3-19(30-22-24-16-11-7-8-12-18(16)26(22)14(2)27)20(28)25-21-23-17(13-29-21)15-9-5-4-6-10-15/h4-13,19H,3H2,1-2H3,(H,23,25,28)/t19-/m0/s1.
What are the key properties of (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
(2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 436.56 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 40964410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).