ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate

C26H28N4O4S2 — CID 59732876

IUPACethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)sc1Sc1ccccn1
InChIInChI=1S/C26H28N4O4S2/c1-3-34-22(31)15-20-24(35-21-10-6-7-13-27-21)36-26(29-20)30-25(33)28-19-12-11-16(2)14-18(19)23(32)17-8-4-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H2,28,29,30,33)
InChIKeyGYSKMGPZNOXWMU-UHFFFAOYSA-N
MW524.67 g/mol
LogP6.12
Rot. Bonds9

About ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 59732876) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID59732876
Molecular FormulaC26H28N4O4S2
Molecular Weight524.67 g/mol
Exact Mass524.16
IUPAC Nameethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)sc1Sc1ccccn1
InChIInChI=1S/C26H28N4O4S2/c1-3-34-22(31)15-20-24(35-21-10-6-7-13-27-21)36-26(29-20)30-25(33)28-19-12-11-16(2)14-18(19)23(32)17-8-4-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H2,28,29,30,33)
InChIKeyGYSKMGPZNOXWMU-UHFFFAOYSA-N
XLogP6.12
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate (CID 59732876) is ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)Nc2ccc(C)cc2C(=O)C2CCCC2)sc1Sc1ccccn1.
What is the InChIKey of ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is GYSKMGPZNOXWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c1-3-34-22(31)15-20-24(35-21-10-6-7-13-27-21)36-26(29-20)30-25(33)28-19-12-11-16(2)14-18(19)23(32)17-8-4-5-9-17/h6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H2,28,29,30,33).
What are the key properties of ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 524.67 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 59732876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).