N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide

C21H29N3O2S — CID 10091635

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C21H29N3O2S/c1-17-9-10-20(27-17)21(25)22-11-5-6-12-23-13-15-24(16-14-23)18-7-3-4-8-19(18)26-2/h3-4,7-10H,5-6,11-16H2,1-2H3,(H,22,25)
InChIKeyCFLRPBRDNCKUGQ-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.40
Rot. Bonds8

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide (PubChem CID 10091635) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide
PubChem CID10091635
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C)s2)CC1
InChIInChI=1S/C21H29N3O2S/c1-17-9-10-20(27-17)21(25)22-11-5-6-12-23-13-15-24(16-14-23)18-7-3-4-8-19(18)26-2/h3-4,7-10H,5-6,11-16H2,1-2H3,(H,22,25)
InChIKeyCFLRPBRDNCKUGQ-UHFFFAOYSA-N
XLogP3.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide (CID 10091635) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(C)s2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide?
The InChIKey is CFLRPBRDNCKUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-17-9-10-20(27-17)21(25)22-11-5-6-12-23-13-15-24(16-14-23)18-7-3-4-8-19(18)26-2/h3-4,7-10H,5-6,11-16H2,1-2H3,(H,22,25).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide has a molecular weight of 387.55 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 10091635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).