(2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide

C23H27ClN4O — CID 1453129

IUPAC(2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C23H27ClN4O/c1-14-5-4-6-15(2)21(14)27-23(29)16(3)28-11-9-17(10-12-28)22-25-19-8-7-18(24)13-20(19)26-22/h4-8,13,16-17H,9-12H2,1-3H3,(H,25,26)(H,27,29)/t16-/m0/s1
InChIKeyITSFWANLXUXFSB-INIZCTEOSA-N
MW410.95 g/mol
LogP5.04
Rot. Bonds4

About (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide

(2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide (PubChem CID 1453129) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide
PubChem CID1453129
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name(2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1
InChIInChI=1S/C23H27ClN4O/c1-14-5-4-6-15(2)21(14)27-23(29)16(3)28-11-9-17(10-12-28)22-25-19-8-7-18(24)13-20(19)26-22/h4-8,13,16-17H,9-12H2,1-3H3,(H,25,26)(H,27,29)/t16-/m0/s1
InChIKeyITSFWANLXUXFSB-INIZCTEOSA-N
XLogP5.04
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide (CID 1453129) is (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide is Cc1cccc(C)c1NC(=O)[C@H](C)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1.
What is the InChIKey of (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide?
The InChIKey is ITSFWANLXUXFSB-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-14-5-4-6-15(2)21(14)27-23(29)16(3)28-11-9-17(10-12-28)22-25-19-8-7-18(24)13-20(19)26-22/h4-8,13,16-17H,9-12H2,1-3H3,(H,25,26)(H,27,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide?
(2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide has a molecular weight of 410.95 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(6-chloro-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(2,6-dimethylphenyl)propanamide is sourced from PubChem (CID 1453129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).