N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide

C15H14ClN3OS — CID 90548538

IUPACN-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C15H14ClN3OS/c1-2-5-13-14(21-19-18-13)15(20)17-9-4-7-11-6-3-8-12(16)10-11/h3,6,8,10H,2,5,9H2,1H3,(H,17,20)
InChIKeyWMWNIWIPQQSXNA-UHFFFAOYSA-N
MW319.82 g/mol
LogP2.93
Rot. Bonds4

About N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide

N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 90548538) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
PubChem CID90548538
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC NameN-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C15H14ClN3OS/c1-2-5-13-14(21-19-18-13)15(20)17-9-4-7-11-6-3-8-12(16)10-11/h3,6,8,10H,2,5,9H2,1H3,(H,17,20)
InChIKeyWMWNIWIPQQSXNA-UHFFFAOYSA-N
XLogP2.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide (CID 90548538) is N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is WMWNIWIPQQSXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-2-5-13-14(21-19-18-13)15(20)17-9-4-7-11-6-3-8-12(16)10-11/h3,6,8,10H,2,5,9H2,1H3,(H,17,20).
What are the key properties of N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide?
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 319.82 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 90548538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).