4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

C20H24ClN5O3S — CID 55971367

IUPAC4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)CC(NC(N)=O)c3cccs3)CC2)cc1Cl
InChIInChI=1S/C20H24ClN5O3S/c1-13-4-5-14(11-15(13)21)23-20(29)26-8-6-25(7-9-26)18(27)12-16(24-19(22)28)17-3-2-10-30-17/h2-5,10-11,16H,6-9,12H2,1H3,(H,23,29)(H3,22,24,28)
InChIKeyXFTOSEOQDVOFSQ-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.19
Rot. Bonds5

About 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide

4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (PubChem CID 55971367) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
PubChem CID55971367
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(C(=O)CC(NC(N)=O)c3cccs3)CC2)cc1Cl
InChIInChI=1S/C20H24ClN5O3S/c1-13-4-5-14(11-15(13)21)23-20(29)26-8-6-25(7-9-26)18(27)12-16(24-19(22)28)17-3-2-10-30-17/h2-5,10-11,16H,6-9,12H2,1H3,(H,23,29)(H3,22,24,28)
InChIKeyXFTOSEOQDVOFSQ-UHFFFAOYSA-N
XLogP3.19
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3717878
[3-(3-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119578761
N-(3-chloro-4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 55768358
[3-oxo-1-thiophen-2-yl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 47017346
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)-3-thiophen-2-ylpropanoate
CID 42933081
3-(carbamoylamino)-N-(4-propan-2-ylphenyl)-3-thiophen-2-ylpropanamide
CID 51311861
[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxo-1-thiophen-2-ylpropyl]urea
CID 119637409
(2R)-1-[(3S)-3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 125118766
N-[(1S)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-1-thiophen-2-ylpropyl]acetamide
CID 41430751
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(carbamoylamino)-3-thiophen-2-ylpropanamide
CID 60511072
N-(3-morpholin-4-yl-3-oxo-1-thiophen-2-ylpropyl)acetamide
CID 47017273

Frequently Asked Questions

What is the IUPAC name of 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide (CID 55971367) is 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(C(=O)CC(NC(N)=O)c3cccs3)CC2)cc1Cl.
What is the InChIKey of 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is XFTOSEOQDVOFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-13-4-5-14(11-15(13)21)23-20(29)26-8-6-25(7-9-26)18(27)12-16(24-19(22)28)17-3-2-10-30-17/h2-5,10-11,16H,6-9,12H2,1H3,(H,23,29)(H3,22,24,28).
What are the key properties of 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide?
4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carbamoylamino)-3-thiophen-2-ylpropanoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 55971367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).