1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one

C22H26Cl2N6O — CID 53318672

IUPAC1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(n2ccnc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C22H26Cl2N6O/c23-16-12-18-19(13-17(16)24)27-22(26-18)20-2-1-7-30(20)21(31)5-10-28-8-3-15(4-9-28)29-11-6-25-14-29/h6,11-15,20H,1-5,7-10H2,(H,26,27)/t20-/m0/s1
InChIKeyRWRBXHDREWRSCN-FQEVSTJZSA-N
MW461.40 g/mol
LogP4.46
Rot. Bonds5

About 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one

1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 53318672) has the molecular formula C22H26Cl2N6O and a molecular weight of 461.40 g/mol. Its IUPAC name is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one
PubChem CID53318672
Molecular FormulaC22H26Cl2N6O
Molecular Weight461.40 g/mol
Exact Mass460.15
IUPAC Name1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one
SMILESO=C(CCN1CCC(n2ccnc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C22H26Cl2N6O/c23-16-12-18-19(13-17(16)24)27-22(26-18)20-2-1-7-30(20)21(31)5-10-28-8-3-15(4-9-28)29-11-6-25-14-29/h6,11-15,20H,1-5,7-10H2,(H,26,27)/t20-/m0/s1
InChIKeyRWRBXHDREWRSCN-FQEVSTJZSA-N
XLogP4.46
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)propan-1-one
CID 51003601
N-(4-chlorophenyl)-2-[2-(2-pyridyl)benzimidazol-1-yl]acetamide
CID 44024165
N-(3,4-dichlorophenyl)-2-[2-(2-pyridyl)benzimidazol-1-yl]acetamide
CID 44024167
N-Cyclopropyl-3-(3,4-dichlorophenyl)-3H-imidazo[4,5-b]pyridine-2-carboxamide
CID 90343287
N-(4-chlorophenyl)-2-[2-(1H-pyrrol-2-yl)benzimidazol-1-yl]acetamide
CID 136042356
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(1-ethyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)propan-1-one
CID 51003396
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)propan-1-one
CID 51003600
(S)-3-(4-(1H-pyrazol-4-yl)piperidin-1-yl)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)propan-1-one
CID 53317386
(S)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-(1-methyl-5-(pyridin-3-yl)-1H-pyrazol-3-yl)piperidin-1-yl)propan-1-one
CID 53317388
1-((S)-2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)-3-(4-phenylazepan-1-yl)propan-1-one
CID 53319995
(S)-3-(4-(1H-imidazol-4-yl)piperidin-1-yl)-1-(2-(5,6-dichloro-1H-benzo[d]imidazol-2-yl)pyrrolidin-1-yl)propan-1-one
CID 53319997

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one (CID 53318672) is 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one is O=C(CCN1CCC(n2ccnc2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is RWRBXHDREWRSCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26Cl2N6O/c23-16-12-18-19(13-17(16)24)27-22(26-18)20-2-1-7-30(20)21(31)5-10-28-8-3-15(4-9-28)29-11-6-25-14-29/h6,11-15,20H,1-5,7-10H2,(H,26,27)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one?
1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 461.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-imidazol-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 53318672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).