(1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol

C18H25N3O2S — CID 98764226

IUPAC(1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
SMILESCOc1cccc([C@H](O)CN2CCCN(c3nc(C)cs3)CC2)c1
InChIInChI=1S/C18H25N3O2S/c1-14-13-24-18(19-14)21-8-4-7-20(9-10-21)12-17(22)15-5-3-6-16(11-15)23-2/h3,5-6,11,13,17,22H,4,7-10,12H2,1-2H3/t17-/m1/s1
InChIKeyMPHMSOPJGZMFPW-QGZVFWFLSA-N
MW347.48 g/mol
LogP2.71
Rot. Bonds5

About (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol

(1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol (PubChem CID 98764226) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
PubChem CID98764226
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
SMILESCOc1cccc([C@H](O)CN2CCCN(c3nc(C)cs3)CC2)c1
InChIInChI=1S/C18H25N3O2S/c1-14-13-24-18(19-14)21-8-4-7-20(9-10-21)12-17(22)15-5-3-6-16(11-15)23-2/h3,5-6,11,13,17,22H,4,7-10,12H2,1-2H3/t17-/m1/s1
InChIKeyMPHMSOPJGZMFPW-QGZVFWFLSA-N
XLogP2.71
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
CID 95582295
1-(3-methoxyphenyl)-2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 111379088
(2S)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenoxypropan-2-ol
CID 95317688
2-[4-[2-hydroxy-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
CID 15592159
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethanol
CID 112706792
2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870262
4-methoxy-N-[2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]acetyl]benzamide
CID 47542959
2-(1,3-dihydroisoindol-2-yl)-1-(3-methoxyphenyl)ethanol
CID 62231335
2-(4-hydroxyiminopiperidin-1-yl)-1-(3-methoxyphenyl)ethanol
CID 81134999
(2S)-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylmethoxypropan-2-ol
CID 94028188
1-(3-methoxyphenyl)-2-(1-pyrrolidin-1-ylpropan-2-ylamino)ethanol
CID 78966951
(1R)-1-(4-methoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethanol
CID 95104720

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol (CID 98764226) is (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol is COc1cccc([C@H](O)CN2CCCN(c3nc(C)cs3)CC2)c1.
What is the InChIKey of (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is MPHMSOPJGZMFPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14-13-24-18(19-14)21-8-4-7-20(9-10-21)12-17(22)15-5-3-6-16(11-15)23-2/h3,5-6,11,13,17,22H,4,7-10,12H2,1-2H3/t17-/m1/s1.
What are the key properties of (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol?
(1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 347.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-methoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 98764226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).