1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone

C22H30N4OS — CID 30485899

IUPAC1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2nc(-c3ccccc3)cs2)CC1)N1CCCCCC1
InChIInChI=1S/C22H30N4OS/c27-22(26-10-6-1-2-7-11-26)17-25-14-12-24(13-15-25)16-21-23-20(18-28-21)19-8-4-3-5-9-19/h3-5,8-9,18H,1-2,6-7,10-17H2
InChIKeySFVOYCXHNRBICL-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.33
Rot. Bonds5

About 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 30485899) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
PubChem CID30485899
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2nc(-c3ccccc3)cs2)CC1)N1CCCCCC1
InChIInChI=1S/C22H30N4OS/c27-22(26-10-6-1-2-7-11-26)17-25-14-12-24(13-15-25)16-21-23-20(18-28-21)19-8-4-3-5-9-19/h3-5,8-9,18H,1-2,6-7,10-17H2
InChIKeySFVOYCXHNRBICL-UHFFFAOYSA-N
XLogP3.33
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-4-phenyl-1,3-thiazole;methane
CID 158416700
N-tert-butyl-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463914
2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 30485889
4-[[2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 30485988
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
N-(4-acetylphenyl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780538
2-[4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 51255758
2-[4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]piperazin-1-yl]acetamide;oxalic acid
CID 71780540
2-[(4,4-difluoropiperidin-1-yl)methyl]-4-phenyl-1,3-thiazole
CID 77095750
N-(3,4-dimethylphenyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazine-1-carboxamide
CID 30463955
4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]aniline
CID 70524977
N-(6-methyl-1,3-benzothiazol-2-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetamide
CID 30485980

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone (CID 30485899) is 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone is O=C(CN1CCN(Cc2nc(-c3ccccc3)cs2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SFVOYCXHNRBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c27-22(26-10-6-1-2-7-11-26)17-25-14-12-24(13-15-25)16-21-23-20(18-28-21)19-8-4-3-5-9-19/h3-5,8-9,18H,1-2,6-7,10-17H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 398.58 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 30485899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).