5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride

C23H36Cl2N4O2S — CID 3045142

IUPAC5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride
SMILESCCCCc1cnc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)s1.Cl.Cl
InChIInChI=1S/C23H34N4O2S.2ClH/c1-3-4-9-19-18-25-23(30-19)22(28)24-12-7-8-13-26-14-16-27(17-15-26)20-10-5-6-11-21(20)29-2;;/h5-6,10-11,18H,3-4,7-9,12-17H2,1-2H3,(H,24,28);2*1H
InChIKeyWGMRIOHNOYMPFJ-UHFFFAOYSA-N
MW503.54 g/mol
LogP4.67
Rot. Bonds11

About 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride

5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride (PubChem CID 3045142) has the molecular formula C23H36Cl2N4O2S and a molecular weight of 503.54 g/mol. Its IUPAC name is 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride
PubChem CID3045142
Molecular FormulaC23H36Cl2N4O2S
Molecular Weight503.54 g/mol
Exact Mass502.19
IUPAC Name5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride
SMILESCCCCc1cnc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)s1.Cl.Cl
InChIInChI=1S/C23H34N4O2S.2ClH/c1-3-4-9-19-18-25-23(30-19)22(28)24-12-7-8-13-26-14-16-27(17-15-26)20-10-5-6-11-21(20)29-2;;/h5-6,10-11,18H,3-4,7-9,12-17H2,1-2H3,(H,24,28);2*1H
InChIKeyWGMRIOHNOYMPFJ-UHFFFAOYSA-N
XLogP4.67
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride?
The IUPAC name of 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride (CID 3045142) is 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride?
The canonical SMILES for 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride is CCCCc1cnc(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)s1.Cl.Cl.
What is the InChIKey of 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride?
The InChIKey is WGMRIOHNOYMPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S.2ClH/c1-3-4-9-19-18-25-23(30-19)22(28)24-12-7-8-13-26-14-16-27(17-15-26)20-10-5-6-11-21(20)29-2;;/h5-6,10-11,18H,3-4,7-9,12-17H2,1-2H3,(H,24,28);2*1H.
What are the key properties of 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride?
5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride has a molecular weight of 503.54 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-thiazole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 3045142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).