6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide

C20H16ClN5O2S — CID 71540035

IUPAC6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H16ClN5O2S/c21-13-6-7-14-15(11-13)24-17(23-14)19(28)25-16(10-12-4-2-1-3-5-12)18(27)26-20-22-8-9-29-20/h1-9,11,16H,10H2,(H,23,24)(H,25,28)(H,22,26,27)/t16-/m0/s1
InChIKeyQKEOOJAIUOSGMZ-INIZCTEOSA-N
MW425.90 g/mol
LogP3.65
Rot. Bonds6

About 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide

6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 71540035) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide
PubChem CID71540035
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H16ClN5O2S/c21-13-6-7-14-15(11-13)24-17(23-14)19(28)25-16(10-12-4-2-1-3-5-12)18(27)26-20-22-8-9-29-20/h1-9,11,16H,10H2,(H,23,24)(H,25,28)(H,22,26,27)/t16-/m0/s1
InChIKeyQKEOOJAIUOSGMZ-INIZCTEOSA-N
XLogP3.65
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide (CID 71540035) is 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nccs1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is QKEOOJAIUOSGMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c21-13-6-7-14-15(11-13)24-17(23-14)19(28)25-16(10-12-4-2-1-3-5-12)18(27)26-20-22-8-9-29-20/h1-9,11,16H,10H2,(H,23,24)(H,25,28)(H,22,26,27)/t16-/m0/s1.
What are the key properties of 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide?
6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 425.90 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-ylamino)propan-2-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 71540035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).