2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane

C18H27N3S — CID 158416700

IUPAC2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
SMILESC.CCN1CCCN(Cc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C17H23N3S.CH4/c1-2-19-9-6-10-20(12-11-19)13-17-18-16(14-21-17)15-7-4-3-5-8-15;/h3-5,7-8,14H,2,6,9-13H2,1H3;1H4
InChIKeyGZZGLAJRUSBYQI-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.97
Rot. Bonds4

About 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane

2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane (PubChem CID 158416700) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane.

Molecular Properties

Compound Name2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
PubChem CID158416700
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
SMILESC.CCN1CCCN(Cc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C17H23N3S.CH4/c1-2-19-9-6-10-20(12-11-19)13-17-18-16(14-21-17)15-7-4-3-5-8-15;/h3-5,7-8,14H,2,6,9-13H2,1H3;1H4
InChIKeyGZZGLAJRUSBYQI-UHFFFAOYSA-N
XLogP3.97
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,4-difluoropiperidin-1-yl)methyl]-4-phenyl-1,3-thiazole
CID 77095750
2-(4-ethylpiperazin-1-yl)-4-phenyl-1,3-thiazole
CID 102103813
1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 30485899
(3S,4R)-4-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-1-yl]oxolan-3-ol
CID 133133988
4-(4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84570130
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
2-[[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 171690826
4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]aniline
CID 70524977
4-naphthalen-2-yl-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84566788
4-(3-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84570157
2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-4-phenyl-1,3-thiazole
CID 30463446
(3S,4S)-4-ethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-ol
CID 91778652

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane?
The IUPAC name of 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane (CID 158416700) is 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane.
What is the SMILES notation for 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane?
The canonical SMILES for 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane is C.CCN1CCCN(Cc2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane?
The InChIKey is GZZGLAJRUSBYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S.CH4/c1-2-19-9-6-10-20(12-11-19)13-17-18-16(14-21-17)15-7-4-3-5-8-15;/h3-5,7-8,14H,2,6,9-13H2,1H3;1H4.
What are the key properties of 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane?
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane has a molecular weight of 317.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane is sourced from PubChem (CID 158416700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).