ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate

C22H27F2N3O3S2 — CID 86629873

IUPACethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C22H27F2N3O3S2/c1-4-30-19(28)22(2,3)32-18-12-25-20(31-18)26-21(29)27(13-14-7-5-6-8-14)15-9-10-16(23)17(24)11-15/h9-12,14H,4-8,13H2,1-3H3,(H,25,26,29)
InChIKeyMCCVPSJLGKHZRD-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.08
Rot. Bonds8

About ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate

ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate (PubChem CID 86629873) has the molecular formula C22H27F2N3O3S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate
PubChem CID86629873
Molecular FormulaC22H27F2N3O3S2
Molecular Weight483.61 g/mol
Exact Mass483.15
IUPAC Nameethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C22H27F2N3O3S2/c1-4-30-19(28)22(2,3)32-18-12-25-20(31-18)26-21(29)27(13-14-7-5-6-8-14)15-9-10-16(23)17(24)11-15/h9-12,14H,4-8,13H2,1-3H3,(H,25,26,29)
InChIKeyMCCVPSJLGKHZRD-UHFFFAOYSA-N
XLogP6.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate (CID 86629873) is ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1.
What is the InChIKey of ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is MCCVPSJLGKHZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3S2/c1-4-30-19(28)22(2,3)32-18-12-25-20(31-18)26-21(29)27(13-14-7-5-6-8-14)15-9-10-16(23)17(24)11-15/h9-12,14H,4-8,13H2,1-3H3,(H,25,26,29).
What are the key properties of ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate?
ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 483.61 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 86629873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).