ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate

C20H23ClN4O4S — CID 41211536

IUPACethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H23ClN4O4S/c1-2-29-18(27)13-4-3-9-25(11-13)17(26)10-16-12-30-20(23-16)24-19(28)22-15-7-5-14(21)6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H2,22,23,24,28)/t13-/m1/s1
InChIKeyJAOJUBZNIPMDSR-CYBMUJFWSA-N
MW450.95 g/mol
LogP3.78
Rot. Bonds6

About ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate (PubChem CID 41211536) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
PubChem CID41211536
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Nameethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)C1
InChIInChI=1S/C20H23ClN4O4S/c1-2-29-18(27)13-4-3-9-25(11-13)17(26)10-16-12-30-20(23-16)24-19(28)22-15-7-5-14(21)6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H2,22,23,24,28)/t13-/m1/s1
InChIKeyJAOJUBZNIPMDSR-CYBMUJFWSA-N
XLogP3.78
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 121032577
1-(4-fluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 44922369
1-(4-chlorophenyl)-3-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 44922318
ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 98402783
ethyl 1-[3-[(4-chlorophenyl)carbamoyl-propylamino]propanoyl]piperidine-3-carboxylate
CID 42698716
methyl 1-[2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 43996922
ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 4597564
ethyl 1-[4-(phenylcarbamoylamino)benzoyl]piperidine-3-carboxylate
CID 51250741
ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]piperidine-3-carboxylate
CID 110678658
1-[2-[2-[(3-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 41211525
ethyl 4-[2-[2-(cyclopentylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 41211680
ethyl (3R)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 41201409

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate (CID 41211536) is ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is JAOJUBZNIPMDSR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-2-29-18(27)13-4-3-9-25(11-13)17(26)10-16-12-30-20(23-16)24-19(28)22-15-7-5-14(21)6-8-15/h5-8,12-13H,2-4,9-11H2,1H3,(H2,22,23,24,28)/t13-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 450.95 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 41211536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).