N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide

C18H17Cl2N5O — CID 178023812

IUPACN-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide
SMILESC[C@@H](C/C=C/c1cnc(N)c(Cl)c1)NC(=O)c1nc2c(Cl)cccc2[nH]1
InChIInChI=1S/C18H17Cl2N5O/c1-10(4-2-5-11-8-13(20)16(21)22-9-11)23-18(26)17-24-14-7-3-6-12(19)15(14)25-17/h2-3,5-10H,4H2,1H3,(H2,21,22)(H,23,26)(H,24,25)/b5-2+/t10-/m0/s1
InChIKeyOSVQPANAIDMVHG-FWYAXHSGSA-N
MW390.27 g/mol
LogP4.07
Rot. Bonds5

About N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide

N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide (PubChem CID 178023812) has the molecular formula C18H17Cl2N5O and a molecular weight of 390.27 g/mol. Its IUPAC name is N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide
PubChem CID178023812
Molecular FormulaC18H17Cl2N5O
Molecular Weight390.27 g/mol
Exact Mass389.08
IUPAC NameN-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide
SMILESC[C@@H](C/C=C/c1cnc(N)c(Cl)c1)NC(=O)c1nc2c(Cl)cccc2[nH]1
InChIInChI=1S/C18H17Cl2N5O/c1-10(4-2-5-11-8-13(20)16(21)22-9-11)23-18(26)17-24-14-7-3-6-12(19)15(14)25-17/h2-3,5-10H,4H2,1H3,(H2,21,22)(H,23,26)(H,24,25)/b5-2+/t10-/m0/s1
InChIKeyOSVQPANAIDMVHG-FWYAXHSGSA-N
XLogP4.07
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-6-fluoro-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178023761
N-[(E,2S)-5-(6-amino-5-fluoro-3-pyridinyl)pent-4-en-2-yl]-1H-benzimidazole-2-carboxamide
CID 178023979
N-[(E,2S)-5-(5-amino-3-pyridinyl)pent-4-en-2-yl]-1H-benzimidazole-2-carboxamide
CID 178024274
N-[(E,2S)-5-(6-amino-4-fluoro-3-pyridinyl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178024052
N-[(E,2S)-5-(2-amino-5-fluoro-3-pyridinyl)pent-4-en-2-yl]-1H-benzimidazole-2-carboxamide
CID 178023692
N-[(E,2S)-5-(5-cyano-3-pyridinyl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178023743
N-[(E,2S)-5-(6-amino-4,5-dimethoxy-3-pyridinyl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178023775
N-[(E,2S)-5-(4-amino-6-methoxypyrimidin-5-yl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178024438
4,6-dichloro-N-propan-2-yl-1H-benzimidazole-2-carboxamide
CID 162478968
4-chloro-1H-benzimidazole-2-carboxamide
CID 175457980
3-(4-chloro-1H-benzimidazol-2-yl)-2-methylpropanoic acid
CID 83868022
2,6-dichloro-N-[(E)-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-en-2-yl]benzamide
CID 141149661

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide (CID 178023812) is N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide is C[C@@H](C/C=C/c1cnc(N)c(Cl)c1)NC(=O)c1nc2c(Cl)cccc2[nH]1.
What is the InChIKey of N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide?
The InChIKey is OSVQPANAIDMVHG-FWYAXHSGSA-N. The full InChI is InChI=1S/C18H17Cl2N5O/c1-10(4-2-5-11-8-13(20)16(21)22-9-11)23-18(26)17-24-14-7-3-6-12(19)15(14)25-17/h2-3,5-10H,4H2,1H3,(H2,21,22)(H,23,26)(H,24,25)/b5-2+/t10-/m0/s1.
What are the key properties of N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide?
N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide has a molecular weight of 390.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-5-(6-amino-5-chloro-3-pyridinyl)pent-4-en-2-yl]-4-chloro-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 178023812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).