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

C20H34N4OS — CID 53158734

IUPAC1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1
InChIInChI=1S/C20H34N4OS/c1-20(2,3)14-18(25)23-10-12-24(13-11-23)19-21-17(16-26-19)15-22-8-6-4-5-7-9-22/h16H,4-15H2,1-3H3
InChIKeyCQHMNQRMSDWBKB-UHFFFAOYSA-N
MW378.59 g/mol
LogP3.60
Rot. Bonds4

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

1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 53158734) has the molecular formula C20H34N4OS and a molecular weight of 378.59 g/mol. Its IUPAC name is 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID53158734
Molecular FormulaC20H34N4OS
Molecular Weight378.59 g/mol
Exact Mass378.25
IUPAC Name1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1
InChIInChI=1S/C20H34N4OS/c1-20(2,3)14-18(25)23-10-12-24(13-11-23)19-21-17(16-26-19)15-22-8-6-4-5-7-9-22/h16H,4-15H2,1-3H3
InChIKeyCQHMNQRMSDWBKB-UHFFFAOYSA-N
XLogP3.60
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 53158734) is 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCN(c2nc(CN3CCCCCC3)cs2)CC1.
What is the InChIKey of 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is CQHMNQRMSDWBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS/c1-20(2,3)14-18(25)23-10-12-24(13-11-23)19-21-17(16-26-19)15-22-8-6-4-5-7-9-22/h16H,4-15H2,1-3H3.
What are the key properties of 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 378.59 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(azepan-1-ylmethyl)-1,3-thiazol-2-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 53158734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).