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

C25H35N3O4S — CID 59337960

IUPAC[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
SMILESCOc1cc(-c2nc(C)c(C(=O)N3CCC(N4CCCCCC4)CC3)s2)cc(OC)c1OC
InChIInChI=1S/C25H35N3O4S/c1-17-23(25(29)28-13-9-19(10-14-28)27-11-7-5-6-8-12-27)33-24(26-17)18-15-20(30-2)22(32-4)21(16-18)31-3/h15-16,19H,5-14H2,1-4H3
InChIKeyMPPRDJLMBOCPHN-UHFFFAOYSA-N
MW473.64 g/mol
LogP4.62
Rot. Bonds6

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

[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone (PubChem CID 59337960) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
PubChem CID59337960
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone
SMILESCOc1cc(-c2nc(C)c(C(=O)N3CCC(N4CCCCCC4)CC3)s2)cc(OC)c1OC
InChIInChI=1S/C25H35N3O4S/c1-17-23(25(29)28-13-9-19(10-14-28)27-11-7-5-6-8-12-27)33-24(26-17)18-15-20(30-2)22(32-4)21(16-18)31-3/h15-16,19H,5-14H2,1-4H3
InChIKeyMPPRDJLMBOCPHN-UHFFFAOYSA-N
XLogP4.62
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone (CID 59337960) is [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone is COc1cc(-c2nc(C)c(C(=O)N3CCC(N4CCCCCC4)CC3)s2)cc(OC)c1OC.
What is the InChIKey of [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
The InChIKey is MPPRDJLMBOCPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-17-23(25(29)28-13-9-19(10-14-28)27-11-7-5-6-8-12-27)33-24(26-17)18-15-20(30-2)22(32-4)21(16-18)31-3/h15-16,19H,5-14H2,1-4H3.
What are the key properties of [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone?
[4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone has a molecular weight of 473.64 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)piperidin-1-yl]-[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 59337960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).