N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide

C23H20Cl2N4O — CID 57392697

IUPACN-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide
SMILESC[C@H](NC(=O)CCc1ccc(-c2cccnc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C23H20Cl2N4O/c1-14(23-28-20-11-18(24)19(25)12-21(20)29-23)27-22(30)9-6-15-4-7-16(8-5-15)17-3-2-10-26-13-17/h2-5,7-8,10-14H,6,9H2,1H3,(H,27,30)(H,28,29)/t14-/m0/s1
InChIKeyKVTHAWQMYIIBJM-AWEZNQCLSA-N
MW439.35 g/mol
LogP5.74
Rot. Bonds6

About N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide

N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide (PubChem CID 57392697) has the molecular formula C23H20Cl2N4O and a molecular weight of 439.35 g/mol. Its IUPAC name is N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide
PubChem CID57392697
Molecular FormulaC23H20Cl2N4O
Molecular Weight439.35 g/mol
Exact Mass438.10
IUPAC NameN-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide
SMILESC[C@H](NC(=O)CCc1ccc(-c2cccnc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C23H20Cl2N4O/c1-14(23-28-20-11-18(24)19(25)12-21(20)29-23)27-22(30)9-6-15-4-7-16(8-5-15)17-3-2-10-26-13-17/h2-5,7-8,10-14H,6,9H2,1H3,(H,27,30)(H,28,29)/t14-/m0/s1
InChIKeyKVTHAWQMYIIBJM-AWEZNQCLSA-N
XLogP5.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chloro-phenyl)-N-[4-(1H-imidazol-4-yl)-butyl]-3-pyridin-2-yl-propionamide
CID 9800162
7,8-Dichloro-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 10071745
7,8-Dichloro-1-methyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 10478956
2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 56960522
7,8-Dichloro-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10003131
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-4-(1H-imidazol-2-yl)-benzamide
CID 11442772
2-Amino-N-{(2S,3S)-3-(biphenyl-4-yl)-1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-oxobutan-2-yl}-2-methylpropanamide
CID 49783052
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(1-methyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)piperidin-1-yl)propan-1-one
CID 51003599
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)butanamide
CID 57334109
(2S)-2-[(2-amino-2-methylpropyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-phenylphenyl)propanamide
CID 57396167
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 164614320
1-(3,4-dichlorophenyl)-3-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylidene]urea
CID 2030568

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide?
The IUPAC name of N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide (CID 57392697) is N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide.
What is the SMILES notation for N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide?
The canonical SMILES for N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide is C[C@H](NC(=O)CCc1ccc(-c2cccnc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide?
The InChIKey is KVTHAWQMYIIBJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20Cl2N4O/c1-14(23-28-20-11-18(24)19(25)12-21(20)29-23)27-22(30)9-6-15-4-7-16(8-5-15)17-3-2-10-26-13-17/h2-5,7-8,10-14H,6,9H2,1H3,(H,27,30)(H,28,29)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide?
N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide has a molecular weight of 439.35 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide is sourced from PubChem (CID 57392697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).