7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide

C20H19ClN6O2S — CID 10217969

IUPAC7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(NC1CCNCC1)c1cc(Sc2nc3ccc(Cl)cc3[nH]2)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H19ClN6O2S/c21-11-1-2-13-14(9-11)26-20(25-13)30-16-8-10(7-15-17(16)27-19(29)24-15)18(28)23-12-3-5-22-6-4-12/h1-2,7-9,12,22H,3-6H2,(H,23,28)(H,25,26)(H2,24,27,29)
InChIKeyJOALNMSCUUXIOI-UHFFFAOYSA-N
MW442.93 g/mol
LogP3.02
Rot. Bonds4

About 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide

7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide (PubChem CID 10217969) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide.

Molecular Properties

Compound Name7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide
PubChem CID10217969
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide
SMILESO=C(NC1CCNCC1)c1cc(Sc2nc3ccc(Cl)cc3[nH]2)c2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C20H19ClN6O2S/c21-11-1-2-13-14(9-11)26-20(25-13)30-16-8-10(7-15-17(16)27-19(29)24-15)18(28)23-12-3-5-22-6-4-12/h1-2,7-9,12,22H,3-6H2,(H,23,28)(H,25,26)(H2,24,27,29)
InChIKeyJOALNMSCUUXIOI-UHFFFAOYSA-N
XLogP3.02
TPSA118.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide?
The IUPAC name of 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide (CID 10217969) is 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide.
What is the SMILES notation for 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide?
The canonical SMILES for 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide is O=C(NC1CCNCC1)c1cc(Sc2nc3ccc(Cl)cc3[nH]2)c2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide?
The InChIKey is JOALNMSCUUXIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c21-11-1-2-13-14(9-11)26-20(25-13)30-16-8-10(7-15-17(16)27-19(29)24-15)18(28)23-12-3-5-22-6-4-12/h1-2,7-9,12,22H,3-6H2,(H,23,28)(H,25,26)(H2,24,27,29).
What are the key properties of 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide?
7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide has a molecular weight of 442.93 g/mol, XLogP of 3.02, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-2-oxo-N-piperidin-4-yl-1,3-dihydrobenzimidazole-5-carboxamide is sourced from PubChem (CID 10217969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).