N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C22H35N7OS — CID 3240892

IUPACN-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1
InChIInChI=1S/C22H35N7OS/c1-2-9-26-15-17-27(18-16-26)10-5-8-23-20(30)19-6-13-29(14-7-19)22-25-24-21(31-22)28-11-3-4-12-28/h3-4,11-12,19H,2,5-10,13-18H2,1H3,(H,23,30)
InChIKeyUYYWPYVFCGQSSL-UHFFFAOYSA-N
MW445.64 g/mol
LogP2.08
Rot. Bonds9

About N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 3240892) has the molecular formula C22H35N7OS and a molecular weight of 445.64 g/mol. Its IUPAC name is N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID3240892
Molecular FormulaC22H35N7OS
Molecular Weight445.64 g/mol
Exact Mass445.26
IUPAC NameN-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1
InChIInChI=1S/C22H35N7OS/c1-2-9-26-15-17-27(18-16-26)10-5-8-23-20(30)19-6-13-29(14-7-19)22-25-24-21(31-22)28-11-3-4-12-28/h3-4,11-12,19H,2,5-10,13-18H2,1H3,(H,23,30)
InChIKeyUYYWPYVFCGQSSL-UHFFFAOYSA-N
XLogP2.08
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 46281686
N-cyclopentyl-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 20885945
(3S)-N-(2-morpholin-4-ylethyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 92701570
N-butyl-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20958204
N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 20926345
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 20889478
N-(3-morpholin-4-ylpropyl)-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 20958330
N-(3-propan-2-yloxypropyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20889432
N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-[2-[(4-ethoxyanilino)methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 46260793
N-[3-[cyclohexyl(methyl)amino]propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926481
N-(2,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 20889341
N-(3-piperidin-1-ylpropyl)-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771839

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 3240892) is N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4cccc4)s3)CC2)CC1.
What is the InChIKey of N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is UYYWPYVFCGQSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7OS/c1-2-9-26-15-17-27(18-16-26)10-5-8-23-20(30)19-6-13-29(14-7-19)22-25-24-21(31-22)28-11-3-4-12-28/h3-4,11-12,19H,2,5-10,13-18H2,1H3,(H,23,30).
What are the key properties of N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 445.64 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3240892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).