1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea

C25H24N6O2S3 — CID 87230880

IUPAC1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CSc2ccccc2)c(Sc2ncc[nH]2)s1)Nc1ncccc1C(=O)C1CCCC1
InChIInChI=1S/C25H24N6O2S3/c32-20(16-7-4-5-8-16)18-11-6-12-26-21(18)30-23(33)31-25-29-19(15-34-17-9-2-1-3-10-17)22(36-25)35-24-27-13-14-28-24/h1-3,6,9-14,16H,4-5,7-8,15H2,(H,27,28)(H2,26,29,30,31,33)
InChIKeyDWIUGNIPRMATMC-UHFFFAOYSA-N
MW536.71 g/mol
LogP6.72
Rot. Bonds9

About 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea

1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 87230880) has the molecular formula C25H24N6O2S3 and a molecular weight of 536.71 g/mol. Its IUPAC name is 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID87230880
Molecular FormulaC25H24N6O2S3
Molecular Weight536.71 g/mol
Exact Mass536.11
IUPAC Name1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea
SMILESO=C(Nc1nc(CSc2ccccc2)c(Sc2ncc[nH]2)s1)Nc1ncccc1C(=O)C1CCCC1
InChIInChI=1S/C25H24N6O2S3/c32-20(16-7-4-5-8-16)18-11-6-12-26-21(18)30-23(33)31-25-29-19(15-34-17-9-2-1-3-10-17)22(36-25)35-24-27-13-14-28-24/h1-3,6,9-14,16H,4-5,7-8,15H2,(H,27,28)(H2,26,29,30,31,33)
InChIKeyDWIUGNIPRMATMC-UHFFFAOYSA-N
XLogP6.72
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea (CID 87230880) is 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea is O=C(Nc1nc(CSc2ccccc2)c(Sc2ncc[nH]2)s1)Nc1ncccc1C(=O)C1CCCC1.
What is the InChIKey of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is DWIUGNIPRMATMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2S3/c32-20(16-7-4-5-8-16)18-11-6-12-26-21(18)30-23(33)31-25-29-19(15-34-17-9-2-1-3-10-17)22(36-25)35-24-27-13-14-28-24/h1-3,6,9-14,16H,4-5,7-8,15H2,(H,27,28)(H2,26,29,30,31,33).
What are the key properties of 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 536.71 g/mol, XLogP of 6.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopentanecarbonyl)-2-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 87230880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).