1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea

C28H25FN4O2S3 — CID 87230338

IUPAC1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CSc2ccccc2)c(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1
InChIInChI=1S/C28H25FN4O2S3/c29-19-13-14-22(21(16-19)25(34)18-8-4-5-9-18)31-27(35)33-28-32-23(17-36-20-10-2-1-3-11-20)26(38-28)37-24-12-6-7-15-30-24/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,31,32,33,35)
InChIKeyKDEUKRKKCJLNNI-UHFFFAOYSA-N
MW564.73 g/mol
LogP8.14
Rot. Bonds9

About 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea

1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea (PubChem CID 87230338) has the molecular formula C28H25FN4O2S3 and a molecular weight of 564.73 g/mol. Its IUPAC name is 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
PubChem CID87230338
Molecular FormulaC28H25FN4O2S3
Molecular Weight564.73 g/mol
Exact Mass564.11
IUPAC Name1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CSc2ccccc2)c(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1
InChIInChI=1S/C28H25FN4O2S3/c29-19-13-14-22(21(16-19)25(34)18-8-4-5-9-18)31-27(35)33-28-32-23(17-36-20-10-2-1-3-11-20)26(38-28)37-24-12-6-7-15-30-24/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,31,32,33,35)
InChIKeyKDEUKRKKCJLNNI-UHFFFAOYSA-N
XLogP8.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea (CID 87230338) is 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea is O=C(Nc1nc(CSc2ccccc2)c(Sc2ccccn2)s1)Nc1ccc(F)cc1C(=O)C1CCCC1.
What is the InChIKey of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea?
The InChIKey is KDEUKRKKCJLNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S3/c29-19-13-14-22(21(16-19)25(34)18-8-4-5-9-18)31-27(35)33-28-32-23(17-36-20-10-2-1-3-11-20)26(38-28)37-24-12-6-7-15-30-24/h1-3,6-7,10-16,18H,4-5,8-9,17H2,(H2,31,32,33,35).
What are the key properties of 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea?
1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea has a molecular weight of 564.73 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopentanecarbonyl)-4-fluorophenyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).