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

C26H35N7OS — CID 3244220

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C26H35N7OS/c34-24(23-9-15-33(16-10-23)26-29-28-25(35-26)32-13-4-5-14-32)27-11-6-12-30-17-19-31(20-18-30)21-22-7-2-1-3-8-22/h1-5,7-8,13-14,23H,6,9-12,15-21H2,(H,27,34)
InChIKeyOTMCIDOARZOVGL-UHFFFAOYSA-N
MW493.68 g/mol
LogP2.87
Rot. Bonds9

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

N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 3244220) has the molecular formula C26H35N7OS and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID3244220
Molecular FormulaC26H35N7OS
Molecular Weight493.68 g/mol
Exact Mass493.26
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C26H35N7OS/c34-24(23-9-15-33(16-10-23)26-29-28-25(35-26)32-13-4-5-14-32)27-11-6-12-30-17-19-31(20-18-30)21-22-7-2-1-3-8-22/h1-5,7-8,13-14,23H,6,9-12,15-21H2,(H,27,34)
InChIKeyOTMCIDOARZOVGL-UHFFFAOYSA-N
XLogP2.87
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.68
LogP ≤ 52.87
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

[4-(Phenylmethyl)piperidin-1-Yl]-[1-(5-Pyrrol-1-Yl-1,3,4-Thiadiazol-2-Yl)piperidin-4-Yl]methanone
CID 20926352
N-(2-cyclohex-1-en-1-ylethyl)-1-{[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide
CID 3242249
N-[(1S,2R)-2-methylcyclohexyl]-1-[5-[5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 155515209
3,4-dihydro-1H-isoquinolin-2-yl-[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)-4-piperidyl]methanone
CID 5308742
N-[4-[(4-methyl-1-piperidinyl)methyl]phenyl]-1-[5-(1-pyrrolyl)-1,3,4-thiadiazol-2-yl]-4-piperidinecarboxamide
CID 5309189
1-({1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl}carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3240265
N-[4-(acetylamino)phenyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 3242409
1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 4607002
1-Phenyl-4-{1-[5-(1H-pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]piperidine-3-carbonyl}piperazine
CID 5307215
1-[5-(1H-Pyrrol-1-YL)-1,3,4-thiadiazol-2-YL]-N-(1,2,3,4-tetrahydronaphthalen-1-YL)piperidine-4-carboxamide
CID 5307370
N-(1-benzylpiperidin-4-yl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 5307552
N-(3-phenylpropyl)-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 5307781

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 3244220) is N-[3-(4-benzylpiperazin-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-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is OTMCIDOARZOVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7OS/c34-24(23-9-15-33(16-10-23)26-29-28-25(35-26)32-13-4-5-14-32)27-11-6-12-30-17-19-31(20-18-30)21-22-7-2-1-3-8-22/h1-5,7-8,13-14,23H,6,9-12,15-21H2,(H,27,34).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 493.68 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 3244220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).