N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide

C25H26N6O3S — CID 39963579

IUPACN-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
SMILESCCn1c(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)nc2ccccc21
InChIInChI=1S/C25H26N6O3S/c1-2-31-19-8-4-3-7-18(19)27-24(31)28-22(33)16-9-11-17(12-10-16)26-21(32)15-20-23(34)29-25(35-20)30-13-5-6-14-30/h3-4,7-12,20H,2,5-6,13-15H2,1H3,(H,26,32)(H,27,28,33)/t20-/m0/s1
InChIKeyHZKOXEVRPQQNII-FQEVSTJZSA-N
MW490.59 g/mol
LogP3.73
Rot. Bonds6

About N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide

N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide (PubChem CID 39963579) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
PubChem CID39963579
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
SMILESCCn1c(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)nc2ccccc21
InChIInChI=1S/C25H26N6O3S/c1-2-31-19-8-4-3-7-18(19)27-24(31)28-22(33)16-9-11-17(12-10-16)26-21(32)15-20-23(34)29-25(35-20)30-13-5-6-14-30/h3-4,7-12,20H,2,5-6,13-15H2,1H3,(H,26,32)(H,27,28,33)/t20-/m0/s1
InChIKeyHZKOXEVRPQQNII-FQEVSTJZSA-N
XLogP3.73
TPSA108.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 24982889
N-methyl-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 7612288
N-(2-methylsulfanylphenyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55528966
4-[[2-[(5R)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]-N,N-dipropylbenzamide
CID 39963574
N-[(2R)-butan-2-yl]-4-[[2-[(5S)-4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 9441013
N-[2-(diethylamino)ethyl]-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55378354
2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-N-[4-[[(2-phenylacetyl)amino]carbamoyl]phenyl]acetamide
CID 46650936
N-(3-chloro-2-methylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 46636062
N-(3-methoxyphenyl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide
CID 26202131
4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]-N,N-di(propan-2-yl)benzamide
CID 56530406
N-(3-chloro-4-methylphenyl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 45354187
N-(4-acetyl-1,3-thiazol-2-yl)-4-[[2-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 55520160

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The IUPAC name of N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide (CID 39963579) is N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The canonical SMILES for N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide is CCn1c(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)nc2ccccc21.
What is the InChIKey of N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
The InChIKey is HZKOXEVRPQQNII-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-2-31-19-8-4-3-7-18(19)27-24(31)28-22(33)16-9-11-17(12-10-16)26-21(32)15-20-23(34)29-25(35-20)30-13-5-6-14-30/h3-4,7-12,20H,2,5-6,13-15H2,1H3,(H,26,32)(H,27,28,33)/t20-/m0/s1.
What are the key properties of N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide?
N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide has a molecular weight of 490.59 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylbenzimidazol-2-yl)-4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzamide is sourced from PubChem (CID 39963579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).