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

C19H25N3OS — CID 164623440

IUPACN-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C19H25N3OS/c23-18(20-11-8-14-22-12-6-1-2-7-13-22)19-21-15-17(24-19)16-9-4-3-5-10-16/h3-5,9-10,15H,1-2,6-8,11-14H2,(H,20,23)
InChIKeyGTCRUSCFPFCVQB-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.81
Rot. Bonds6

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

N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 164623440) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide
PubChem CID164623440
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC NameN-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C19H25N3OS/c23-18(20-11-8-14-22-12-6-1-2-7-13-22)19-21-15-17(24-19)16-9-4-3-5-10-16/h3-5,9-10,15H,1-2,6-8,11-14H2,(H,20,23)
InChIKeyGTCRUSCFPFCVQB-UHFFFAOYSA-N
XLogP3.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.81
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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Related Compounds

N-[3-(azepan-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 164613815
US10343992, Example 70
CID 122590499
US10343992, Example 69
CID 122590523
N-[3-(azepan-1-yl)propyl]-4-methyl-5-phenyl-1,3-thiazole-2-carboxamide
CID 164614618
US11130748, Example 61
CID 129246861
N-[6-(hydroxyamino)-6-oxohexyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 172439149
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(3-methylphenyl)-1,3-thiazole-2-carboxamide
CID 172449737
N-[7-(hydroxyamino)-7-oxoheptyl]-5-[4-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxamide
CID 172454983
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1,3-thiazole-2-carboxamide
CID 172458371
N-[7-(hydroxyamino)-7-oxoheptyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 172461553
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(2-methylphenyl)-1,3-thiazole-2-carboxamide
CID 172463295
N-[7-(hydroxyamino)-7-oxoheptyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-2-carboxamide
CID 172465025

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide (CID 164623440) is N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide is O=C(NCCCN1CCCCCC1)c1ncc(-c2ccccc2)s1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is GTCRUSCFPFCVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c23-18(20-11-8-14-22-12-6-1-2-7-13-22)19-21-15-17(24-19)16-9-4-3-5-10-16/h3-5,9-10,15H,1-2,6-8,11-14H2,(H,20,23).
What are the key properties of N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide?
N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 343.50 g/mol, XLogP of 3.81, 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]-5-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 164623440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).