[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone

C21H34N4OS — CID 53158607

IUPAC[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1
InChIInChI=1S/C21H34N4OS/c26-20(18-8-4-3-5-9-18)24-12-14-25(15-13-24)21-22-19(17-27-21)16-23-10-6-1-2-7-11-23/h17-18H,1-16H2
InChIKeyTYCWNOXVVWKZST-UHFFFAOYSA-N
MW390.60 g/mol
LogP3.75
Rot. Bonds4

About [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone

[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone (PubChem CID 53158607) has the molecular formula C21H34N4OS and a molecular weight of 390.60 g/mol. Its IUPAC name is [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone
PubChem CID53158607
Molecular FormulaC21H34N4OS
Molecular Weight390.60 g/mol
Exact Mass390.25
IUPAC Name[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1
InChIInChI=1S/C21H34N4OS/c26-20(18-8-4-3-5-9-18)24-12-14-25(15-13-24)21-22-19(17-27-21)16-23-10-6-1-2-7-11-23/h17-18H,1-16H2
InChIKeyTYCWNOXVVWKZST-UHFFFAOYSA-N
XLogP3.75
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone?
The IUPAC name of [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone (CID 53158607) is [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone?
The canonical SMILES for [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1.
What is the InChIKey of [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone?
The InChIKey is TYCWNOXVVWKZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS/c26-20(18-8-4-3-5-9-18)24-12-14-25(15-13-24)21-22-19(17-27-21)16-23-10-6-1-2-7-11-23/h17-18H,1-16H2.
What are the key properties of [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone?
[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone has a molecular weight of 390.60 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 53158607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).