1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide

C27H31ClN4O3S — CID 90764805

IUPAC1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2nc3c(OCCO)cccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C27H31ClN4O3S/c1-17(2)31-10-8-20(9-11-31)29-27(34)26-30-25-22(4-3-5-23(25)35-13-12-33)32(26)16-21-14-18-6-7-19(28)15-24(18)36-21/h3-7,14-15,17,20,33H,8-13,16H2,1-2H3,(H,29,34)
InChIKeyRURMNXMKLJSTTQ-UHFFFAOYSA-N
MW527.09 g/mol
LogP4.93
Rot. Bonds8

About 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide

1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide (PubChem CID 90764805) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide
PubChem CID90764805
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide
SMILESCC(C)N1CCC(NC(=O)c2nc3c(OCCO)cccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C27H31ClN4O3S/c1-17(2)31-10-8-20(9-11-31)29-27(34)26-30-25-22(4-3-5-23(25)35-13-12-33)32(26)16-21-14-18-6-7-19(28)15-24(18)36-21/h3-7,14-15,17,20,33H,8-13,16H2,1-2H3,(H,29,34)
InChIKeyRURMNXMKLJSTTQ-UHFFFAOYSA-N
XLogP4.93
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.09
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide?
The IUPAC name of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide (CID 90764805) is 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide.
What is the SMILES notation for 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide?
The canonical SMILES for 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide is CC(C)N1CCC(NC(=O)c2nc3c(OCCO)cccc3n2Cc2cc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide?
The InChIKey is RURMNXMKLJSTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-17(2)31-10-8-20(9-11-31)29-27(34)26-30-25-22(4-3-5-23(25)35-13-12-33)32(26)16-21-14-18-6-7-19(28)15-24(18)36-21/h3-7,14-15,17,20,33H,8-13,16H2,1-2H3,(H,29,34).
What are the key properties of 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide?
1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide has a molecular weight of 527.09 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1-benzothiophen-2-yl)methyl]-4-(2-hydroxyethoxy)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide is sourced from PubChem (CID 90764805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).