5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

C20H25N5O2S — CID 46330081

IUPAC5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1
InChIInChI=1S/C20H25N5O2S/c26-17(21-9-4-12-25-10-1-2-11-25)15-5-3-6-16(13-15)22-18(27)20-24-23-19(28-20)14-7-8-14/h3,5-6,13-14H,1-2,4,7-12H2,(H,21,26)(H,22,27)
InChIKeyKEXXLYVSULALKW-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.88
Rot. Bonds8

About 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide

5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330081) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46330081
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC Name5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1
InChIInChI=1S/C20H25N5O2S/c26-17(21-9-4-12-25-10-1-2-11-25)15-5-3-6-16(13-15)22-18(27)20-24-23-19(28-20)14-7-8-14/h3,5-6,13-14H,1-2,4,7-12H2,(H,21,26)(H,22,27)
InChIKeyKEXXLYVSULALKW-UHFFFAOYSA-N
XLogP2.88
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-N-[3-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871107
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylbutylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330099
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
5-ethyl-N-[3-(2-piperidin-1-ylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329784
N-[3-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871070
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-cyclopropyl-1,3,4-thiadiazole-2-carboxamide
CID 46330037
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332406
N-[3-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 46329931
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
5-methyl-N-[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329893
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332263

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330081) is 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is O=C(NCCCN1CCCC1)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1.
What is the InChIKey of 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KEXXLYVSULALKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c26-17(21-9-4-12-25-10-1-2-11-25)15-5-3-6-16(13-15)22-18(27)20-24-23-19(28-20)14-7-8-14/h3,5-6,13-14H,1-2,4,7-12H2,(H,21,26)(H,22,27).
What are the key properties of 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).