[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone

C25H35N3OS — CID 59338791

IUPAC[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone
SMILESCc1cc(C)c(-c2nc(C)c(C(=O)N3CCC(N4CCCCCC4)CC3)s2)cc1C
InChIInChI=1S/C25H35N3OS/c1-17-15-19(3)22(16-18(17)2)24-26-20(4)23(30-24)25(29)28-13-9-21(10-14-28)27-11-7-5-6-8-12-27/h15-16,21H,5-14H2,1-4H3
InChIKeyYSXGGPIULUBPEL-UHFFFAOYSA-N
MW425.64 g/mol
LogP5.52
Rot. Bonds3

About [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone

[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone (PubChem CID 59338791) has the molecular formula C25H35N3OS and a molecular weight of 425.64 g/mol. Its IUPAC name is [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone
PubChem CID59338791
Molecular FormulaC25H35N3OS
Molecular Weight425.64 g/mol
Exact Mass425.25
IUPAC Name[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone
SMILESCc1cc(C)c(-c2nc(C)c(C(=O)N3CCC(N4CCCCCC4)CC3)s2)cc1C
InChIInChI=1S/C25H35N3OS/c1-17-15-19(3)22(16-18(17)2)24-26-20(4)23(30-24)25(29)28-13-9-21(10-14-28)27-11-7-5-6-8-12-27/h15-16,21H,5-14H2,1-4H3
InChIKeyYSXGGPIULUBPEL-UHFFFAOYSA-N
XLogP5.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 54583640
CID 54583640
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CID 137637165
CID 137637165
CID 137639485
CID 137639485
CID 137646921
CID 137646921
CID 137647004
CID 137647004
CID 137652713
CID 137652713
CID 137655705
CID 137655705
CID 137655741
CID 137655741
CID 137659281
CID 137659281
CID 10018679
CID 10018679
CID 695133
CID 695133

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone (CID 59338791) is [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone is Cc1cc(C)c(-c2nc(C)c(C(=O)N3CCC(N4CCCCCC4)CC3)s2)cc1C.
What is the InChIKey of [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is YSXGGPIULUBPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3OS/c1-17-15-19(3)22(16-18(17)2)24-26-20(4)23(30-24)25(29)28-13-9-21(10-14-28)27-11-7-5-6-8-12-27/h15-16,21H,5-14H2,1-4H3.
What are the key properties of [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone?
[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 425.64 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 59338791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).