(2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol

C21H26ClN5O — CID 99716189

IUPAC(2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
SMILESCc1cc2ncn(C[C@@H](O)CN3CCN(c4ccncc4Cl)CC3)c2cc1C
InChIInChI=1S/C21H26ClN5O/c1-15-9-19-21(10-16(15)2)27(14-24-19)13-17(28)12-25-5-7-26(8-6-25)20-3-4-23-11-18(20)22/h3-4,9-11,14,17,28H,5-8,12-13H2,1-2H3/t17-/m0/s1
InChIKeySKWGFJFFWUFMBE-KRWDZBQOSA-N
MW399.93 g/mol
LogP2.88
Rot. Bonds5

About (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol

(2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol (PubChem CID 99716189) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
PubChem CID99716189
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name(2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
SMILESCc1cc2ncn(C[C@@H](O)CN3CCN(c4ccncc4Cl)CC3)c2cc1C
InChIInChI=1S/C21H26ClN5O/c1-15-9-19-21(10-16(15)2)27(14-24-19)13-17(28)12-25-5-7-26(8-6-25)20-3-4-23-11-18(20)22/h3-4,9-11,14,17,28H,5-8,12-13H2,1-2H3/t17-/m0/s1
InChIKeySKWGFJFFWUFMBE-KRWDZBQOSA-N
XLogP2.88
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6-dimethylbenzimidazol-1-yl)-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 110897311
1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 110932874
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 75437482
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(5-pyridin-3-ylpyrazol-1-yl)propan-2-ol
CID 124588614
1-(4-bromopyrazol-1-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 75389459
(2R)-1-(4-bromopyrazol-1-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 97243193
(2R)-1-(2,4-dichlorophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 51873051
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]propan-2-ol
CID 166183844
(2R)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 95350368
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 766433
(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2-methylsulfonylimidazol-1-yl)propan-2-ol
CID 97243145
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 97243184

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol (CID 99716189) is (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol is Cc1cc2ncn(C[C@@H](O)CN3CCN(c4ccncc4Cl)CC3)c2cc1C.
What is the InChIKey of (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The InChIKey is SKWGFJFFWUFMBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-15-9-19-21(10-16(15)2)27(14-24-19)13-17(28)12-25-5-7-26(8-6-25)20-3-4-23-11-18(20)22/h3-4,9-11,14,17,28H,5-8,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
(2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol has a molecular weight of 399.93 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 99716189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).