(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol

C16H21N3O2S — CID 100599650

IUPAC(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
SMILESOCc1csc(N2CCN(Cc3ccccc3)C[C@H](O)C2)n1
InChIInChI=1S/C16H21N3O2S/c20-11-14-12-22-16(17-14)19-7-6-18(9-15(21)10-19)8-13-4-2-1-3-5-13/h1-5,12,15,20-21H,6-11H2/t15-/m0/s1
InChIKeySNYJFGAVNGTCCH-HNNXBMFYSA-N
MW319.43 g/mol
LogP1.32
Rot. Bonds4

About (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol

(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol (PubChem CID 100599650) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol.

Molecular Properties

Compound Name(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
PubChem CID100599650
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
SMILESOCc1csc(N2CCN(Cc3ccccc3)C[C@H](O)C2)n1
InChIInChI=1S/C16H21N3O2S/c20-11-14-12-22-16(17-14)19-7-6-18(9-15(21)10-19)8-13-4-2-1-3-5-13/h1-5,12,15,20-21H,6-11H2/t15-/m0/s1
InChIKeySNYJFGAVNGTCCH-HNNXBMFYSA-N
XLogP1.32
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol with MolForge

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Related Compounds

1-benzyl-4-pyrimidin-2-yl-1,4-diazepan-6-ol
CID 72907511
(3S,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-naphthalen-2-ylpiperidin-3-ol
CID 50965295
2-(4-benzylpiperazin-1-yl)-4-bromo-1,3-thiazole
CID 79399859
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
(6R)-1-benzyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-6-ol
CID 97278250
(6R)-1-benzyl-4-(3-fluoro-2-pyridinyl)-1,4-diazepan-6-ol
CID 97281064
(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidin-3-ol
CID 56872579
(6R)-1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
CID 99974314
1-benzyl-4-(4-methyl-2-pyridinyl)-1,4-diazepan-6-ol
CID 72919693
(3S,4S)-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-4-methylpiperidine-3,4-diol
CID 74232019
(6S)-1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
CID 97278299
(6S)-1-benzyl-4-(4-methylpentyl)-1,4-diazepan-6-ol
CID 99978630

Frequently Asked Questions

What is the IUPAC name of (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol?
The IUPAC name of (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol (CID 100599650) is (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol.
What is the SMILES notation for (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol?
The canonical SMILES for (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol is OCc1csc(N2CCN(Cc3ccccc3)C[C@H](O)C2)n1.
What is the InChIKey of (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol?
The InChIKey is SNYJFGAVNGTCCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c20-11-14-12-22-16(17-14)19-7-6-18(9-15(21)10-19)8-13-4-2-1-3-5-13/h1-5,12,15,20-21H,6-11H2/t15-/m0/s1.
What are the key properties of (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol?
(6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol has a molecular weight of 319.43 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-benzyl-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol is sourced from PubChem (CID 100599650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).