4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide

C31H32N4O3S — CID 166382022

IUPAC4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccs1)c1cccc(NC(=O)N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C31H32N4O3S/c36-30(32-21-29-13-6-18-39-29)26-10-5-11-27(20-26)33-31(37)35-16-14-34(15-17-35)22-25-9-4-12-28(19-25)38-23-24-7-2-1-3-8-24/h1-13,18-20H,14-17,21-23H2,(H,32,36)(H,33,37)
InChIKeyQPYZNALNFPEGMQ-UHFFFAOYSA-N
MW540.69 g/mol
LogP5.61
Rot. Bonds9

About 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide

4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide (PubChem CID 166382022) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
PubChem CID166382022
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC Name4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESO=C(NCc1cccs1)c1cccc(NC(=O)N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1
InChIInChI=1S/C31H32N4O3S/c36-30(32-21-29-13-6-18-39-29)26-10-5-11-27(20-26)33-31(37)35-16-14-34(15-17-35)22-25-9-4-12-28(19-25)38-23-24-7-2-1-3-8-24/h1-13,18-20H,14-17,21-23H2,(H,32,36)(H,33,37)
InChIKeyQPYZNALNFPEGMQ-UHFFFAOYSA-N
XLogP5.61
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-phenylmethoxyphenyl)methyl]piperazine-1-carboxylic acid
CID 68724845
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
3-[[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]carbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166382027
3-[(1-benzyl-4-methylpyrrolidin-3-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381978
2-[3-[[3-(pyrrolidine-1-carbonylamino)phenyl]methylcarbamoyl]phenoxy]acetic acid
CID 119182068
2-[[3-[(4-phenylmethoxycarbonylpiperazine-1-carbonyl)amino]benzoyl]amino]acetic acid
CID 57224907
2-(2-methylpropyl)-4-(3-phenylpropyl)-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide
CID 166382013
3-phenylmethoxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 3296520
N-[[3-(butanoylamino)phenyl]methyl]-3-(thiophen-2-ylmethoxy)benzamide
CID 55782491
3-[(1-benzylpiperidin-2-yl)methylcarbamoylamino]-N-(thiophen-2-ylmethyl)benzamide
CID 166381990
N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(thiophen-2-ylmethoxy)benzamide
CID 55804256
3-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid
CID 122028905

Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide (CID 166382022) is 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide is O=C(NCc1cccs1)c1cccc(NC(=O)N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1.
What is the InChIKey of 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QPYZNALNFPEGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c36-30(32-21-29-13-6-18-39-29)26-10-5-11-27(20-26)33-31(37)35-16-14-34(15-17-35)22-25-9-4-12-28(19-25)38-23-24-7-2-1-3-8-24/h1-13,18-20H,14-17,21-23H2,(H,32,36)(H,33,37).
What are the key properties of 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide?
4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenylmethoxyphenyl)methyl]-N-[3-(thiophen-2-ylmethylcarbamoyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 166382022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).