(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol

C21H24N2O3S — CID 94382151

IUPAC(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
SMILESCc1cc2ncn(C[C@H](O)CSc3ccc4c(c3)OCCCO4)c2cc1C
InChIInChI=1S/C21H24N2O3S/c1-14-8-18-19(9-15(14)2)23(13-22-18)11-16(24)12-27-17-4-5-20-21(10-17)26-7-3-6-25-20/h4-5,8-10,13,16,24H,3,6-7,11-12H2,1-2H3/t16-/m0/s1
InChIKeyZNIRWTXJYJJKBT-INIZCTEOSA-N
MW384.50 g/mol
LogP3.97
Rot. Bonds5

About (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol

(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol (PubChem CID 94382151) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
PubChem CID94382151
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
SMILESCc1cc2ncn(C[C@H](O)CSc3ccc4c(c3)OCCCO4)c2cc1C
InChIInChI=1S/C21H24N2O3S/c1-14-8-18-19(9-15(14)2)23(13-22-18)11-16(24)12-27-17-4-5-20-21(10-17)26-7-3-6-25-20/h4-5,8-10,13,16,24H,3,6-7,11-12H2,1-2H3/t16-/m0/s1
InChIKeyZNIRWTXJYJJKBT-INIZCTEOSA-N
XLogP3.97
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 110897311
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 766433
(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 742001
1-(5,6-dimethylbenzimidazol-1-yl)-3-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 78894209
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 115480048
ethyl 4-(5,6-dimethylbenzimidazol-1-yl)-3-hydroxybutanoate
CID 82775981
1-(5,6-dimethylbenzimidazol-1-yl)-3-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 60500006
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060738
1-(5,6-dimethylbenzimidazol-1-yl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 110932874
(2R)-1-(4-bromopyrazol-1-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 97243193
1-(4-bromopyrazol-1-yl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol
CID 75389459

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol (CID 94382151) is (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol is Cc1cc2ncn(C[C@H](O)CSc3ccc4c(c3)OCCCO4)c2cc1C.
What is the InChIKey of (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
The InChIKey is ZNIRWTXJYJJKBT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-8-18-19(9-15(14)2)23(13-22-18)11-16(24)12-27-17-4-5-20-21(10-17)26-7-3-6-25-20/h4-5,8-10,13,16,24H,3,6-7,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol?
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol has a molecular weight of 384.50 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 94382151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).