N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C24H39N7O2S — CID 46344971

IUPACN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCN1CCN(C2CCCCC2)CC1)C1CCCN1c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C24H39N7O2S/c32-21-10-5-14-31(21)24-27-26-23(34-24)30-13-4-9-20(30)22(33)25-11-6-12-28-15-17-29(18-16-28)19-7-2-1-3-8-19/h19-20H,1-18H2,(H,25,33)
InChIKeyBPSMDXYJGLSREO-UHFFFAOYSA-N
MW489.69 g/mol
LogP2.09
Rot. Bonds8

About N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 46344971) has the molecular formula C24H39N7O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID46344971
Molecular FormulaC24H39N7O2S
Molecular Weight489.69 g/mol
Exact Mass489.29
IUPAC NameN-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCCCN1CCN(C2CCCCC2)CC1)C1CCCN1c1nnc(N2CCCC2=O)s1
InChIInChI=1S/C24H39N7O2S/c32-21-10-5-14-31(21)24-27-26-23(34-24)30-13-4-9-20(30)22(33)25-11-6-12-28-15-17-29(18-16-28)19-7-2-1-3-8-19/h19-20H,1-18H2,(H,25,33)
InChIKeyBPSMDXYJGLSREO-UHFFFAOYSA-N
XLogP2.09
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 46344971) is N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is O=C(NCCCN1CCN(C2CCCCC2)CC1)C1CCCN1c1nnc(N2CCCC2=O)s1.
What is the InChIKey of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is BPSMDXYJGLSREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O2S/c32-21-10-5-14-31(21)24-27-26-23(34-24)30-13-4-9-20(30)22(33)25-11-6-12-28-15-17-29(18-16-28)19-7-2-1-3-8-19/h19-20H,1-18H2,(H,25,33).
What are the key properties of N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide?
N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 489.69 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclohexylpiperazin-1-yl)propyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46344971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).