ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate

C23H30N4O4S2 — CID 86629914

IUPACethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
SMILESCCNC(=O)c1cccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(=O)OCC)s2)c1
InChIInChI=1S/C23H30N4O4S2/c1-3-24-21(29)17-10-7-11-18(12-17)27(14-16-8-5-6-9-16)23(30)26-22-25-13-20(33-22)32-15-19(28)31-4-2/h7,10-13,16H,3-6,8-9,14-15H2,1-2H3,(H,24,29)(H,25,26,30)
InChIKeySZFWGONVSVUKLF-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.78
Rot. Bonds10

About ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate

ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate (PubChem CID 86629914) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
PubChem CID86629914
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Nameethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
SMILESCCNC(=O)c1cccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(=O)OCC)s2)c1
InChIInChI=1S/C23H30N4O4S2/c1-3-24-21(29)17-10-7-11-18(12-17)27(14-16-8-5-6-9-16)23(30)26-22-25-13-20(33-22)32-15-19(28)31-4-2/h7,10-13,16H,3-6,8-9,14-15H2,1-2H3,(H,24,29)(H,25,26,30)
InChIKeySZFWGONVSVUKLF-UHFFFAOYSA-N
XLogP4.78
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate (CID 86629914) is ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate is CCNC(=O)c1cccc(N(CC2CCCC2)C(=O)Nc2ncc(SCC(=O)OCC)s2)c1.
What is the InChIKey of ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
The InChIKey is SZFWGONVSVUKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-3-24-21(29)17-10-7-11-18(12-17)27(14-16-8-5-6-9-16)23(30)26-22-25-13-20(33-22)32-15-19(28)31-4-2/h7,10-13,16H,3-6,8-9,14-15H2,1-2H3,(H,24,29)(H,25,26,30).
What are the key properties of ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate?
ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate has a molecular weight of 490.65 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate is sourced from PubChem (CID 86629914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).