N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

C25H40N6O4S — CID 71714541

IUPACN-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C25H40N6O4S/c1-18(2)24-27-22-6-4-5-21(23(22)28-24)25(33)26-15-19-7-9-29(10-8-19)16-20(32)17-30-11-13-31(14-12-30)36(3,34)35/h4-6,18-20,32H,7-17H2,1-3H3,(H,26,33)(H,27,28)
InChIKeyXSOUQQFRYGKIGJ-UHFFFAOYSA-N
MW520.70 g/mol
LogP1.07
Rot. Bonds9

About N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide

N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (PubChem CID 71714541) has the molecular formula C25H40N6O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
PubChem CID71714541
Molecular FormulaC25H40N6O4S
Molecular Weight520.70 g/mol
Exact Mass520.28
IUPAC NameN-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIInChI=1S/C25H40N6O4S/c1-18(2)24-27-22-6-4-5-21(23(22)28-24)25(33)26-15-19-7-9-29(10-8-19)16-20(32)17-30-11-13-31(14-12-30)36(3,34)35/h4-6,18-20,32H,7-17H2,1-3H3,(H,26,33)(H,27,28)
InChIKeyXSOUQQFRYGKIGJ-UHFFFAOYSA-N
XLogP1.07
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide (CID 71714541) is N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1.
What is the InChIKey of N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
The InChIKey is XSOUQQFRYGKIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O4S/c1-18(2)24-27-22-6-4-5-21(23(22)28-24)25(33)26-15-19-7-9-29(10-8-19)16-20(32)17-30-11-13-31(14-12-30)36(3,34)35/h4-6,18-20,32H,7-17H2,1-3H3,(H,26,33)(H,27,28).
What are the key properties of N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide?
N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 71714541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).