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

C18H24N4OS — CID 164615018

IUPACN-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1nnc(-c2ccccc2)s1
InChIInChI=1S/C18H24N4OS/c23-16(19-11-8-14-22-12-6-1-2-7-13-22)18-21-20-17(24-18)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2,(H,19,23)
InChIKeyLWZAKQDIACWFOF-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.20
Rot. Bonds6

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

N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 164615018) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID164615018
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC NameN-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1nnc(-c2ccccc2)s1
InChIInChI=1S/C18H24N4OS/c23-16(19-11-8-14-22-12-6-1-2-7-13-22)18-21-20-17(24-18)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2,(H,19,23)
InChIKeyLWZAKQDIACWFOF-UHFFFAOYSA-N
XLogP3.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 164615018) is N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C(NCCCN1CCCCCC1)c1nnc(-c2ccccc2)s1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LWZAKQDIACWFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-16(19-11-8-14-22-12-6-1-2-7-13-22)18-21-20-17(24-18)15-9-4-3-5-10-15/h3-5,9-10H,1-2,6-8,11-14H2,(H,19,23).
What are the key properties of N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide?
N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 164615018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).