N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C23H33N5OS — CID 112822352

IUPACN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)C3CCCN3c3nccs3)CC2)c1
InChIInChI=1S/C23H33N5OS/c1-19-6-4-7-20(18-19)27-15-13-26(14-16-27)11-3-2-9-24-22(29)21-8-5-12-28(21)23-25-10-17-30-23/h4,6-7,10,17-18,21H,2-3,5,8-9,11-16H2,1H3,(H,24,29)
InChIKeyJABKZNFAFLQFBX-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.14
Rot. Bonds8

About N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 112822352) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID112822352
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC NameN-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)C3CCCN3c3nccs3)CC2)c1
InChIInChI=1S/C23H33N5OS/c1-19-6-4-7-20(18-19)27-15-13-26(14-16-27)11-3-2-9-24-22(29)21-8-5-12-28(21)23-25-10-17-30-23/h4,6-7,10,17-18,21H,2-3,5,8-9,11-16H2,1H3,(H,24,29)
InChIKeyJABKZNFAFLQFBX-UHFFFAOYSA-N
XLogP3.14
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
1-acetyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-3-carboxamide
CID 42959855
1-acetyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]piperidine-3-carboxamide
CID 42957664
1-ethylsulfonyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]piperidine-4-carboxamide
CID 55671400
N-[3-(2-oxo-1,3-diazinan-1-yl)propyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 166281664
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 38440983
2-methyl-N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylamino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 55662153
2-ethoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 86968073
(2S)-N-[(2R)-2-hydroxy-2-phenylpropyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 97019874
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
(2R)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]oxolane-2-carboxamide
CID 94083611

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 112822352) is N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is Cc1cccc(N2CCN(CCCCNC(=O)C3CCCN3c3nccs3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is JABKZNFAFLQFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-19-6-4-7-20(18-19)27-15-13-26(14-16-27)11-3-2-9-24-22(29)21-8-5-12-28(21)23-25-10-17-30-23/h4,6-7,10,17-18,21H,2-3,5,8-9,11-16H2,1H3,(H,24,29).
What are the key properties of N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 427.62 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 112822352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).