N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide

C20H27N3OS — CID 164614618

IUPACN-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide
SMILESCc1nc(C(=O)NCCCN2CCCCCC2)sc1-c1ccccc1
InChIInChI=1S/C20H27N3OS/c1-16-18(17-10-5-4-6-11-17)25-20(22-16)19(24)21-12-9-15-23-13-7-2-3-8-14-23/h4-6,10-11H,2-3,7-9,12-15H2,1H3,(H,21,24)
InChIKeyXJNUBIWVBLKEST-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.11
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide

N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 164614618) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide
PubChem CID164614618
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide
SMILESCc1nc(C(=O)NCCCN2CCCCCC2)sc1-c1ccccc1
InChIInChI=1S/C20H27N3OS/c1-16-18(17-10-5-4-6-11-17)25-20(22-16)19(24)21-12-9-15-23-13-7-2-3-8-14-23/h4-6,10-11H,2-3,7-9,12-15H2,1H3,(H,21,24)
InChIKeyXJNUBIWVBLKEST-UHFFFAOYSA-N
XLogP4.11
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide (CID 164614618) is N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide is Cc1nc(C(=O)NCCCN2CCCCCC2)sc1-c1ccccc1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is XJNUBIWVBLKEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-16-18(17-10-5-4-6-11-17)25-20(22-16)19(24)21-12-9-15-23-13-7-2-3-8-14-23/h4-6,10-11H,2-3,7-9,12-15H2,1H3,(H,21,24).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide?
N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 164614618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).