[3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea

C25H27ClN4O2S2 — CID 142846277

IUPAC[3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(N)=O)c(C(=O)C2CCCC2)c1-c1nc(CSc2ccccc2)c(Cl)s1
InChIInChI=1S/C25H27ClN4O2S2/c1-30(2)19-13-12-17(29-25(27)32)20(22(31)15-8-6-7-9-15)21(19)24-28-18(23(26)34-24)14-33-16-10-4-3-5-11-16/h3-5,10-13,15H,6-9,14H2,1-2H3,(H3,27,29,32)
InChIKeyODZSZEIFJSBJSW-UHFFFAOYSA-N
MW515.10 g/mol
LogP6.69
Rot. Bonds8

About [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea

[3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea (PubChem CID 142846277) has the molecular formula C25H27ClN4O2S2 and a molecular weight of 515.10 g/mol. Its IUPAC name is [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name[3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
PubChem CID142846277
Molecular FormulaC25H27ClN4O2S2
Molecular Weight515.10 g/mol
Exact Mass514.13
IUPAC Name[3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(N)=O)c(C(=O)C2CCCC2)c1-c1nc(CSc2ccccc2)c(Cl)s1
InChIInChI=1S/C25H27ClN4O2S2/c1-30(2)19-13-12-17(29-25(27)32)20(22(31)15-8-6-7-9-15)21(19)24-28-18(23(26)34-24)14-33-16-10-4-3-5-11-16/h3-5,10-13,15H,6-9,14H2,1-2H3,(H3,27,29,32)
InChIKeyODZSZEIFJSBJSW-UHFFFAOYSA-N
XLogP6.69
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea?
The IUPAC name of [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea (CID 142846277) is [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea.
What is the SMILES notation for [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea?
The canonical SMILES for [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(N)=O)c(C(=O)C2CCCC2)c1-c1nc(CSc2ccccc2)c(Cl)s1.
What is the InChIKey of [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea?
The InChIKey is ODZSZEIFJSBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2S2/c1-30(2)19-13-12-17(29-25(27)32)20(22(31)15-8-6-7-9-15)21(19)24-28-18(23(26)34-24)14-33-16-10-4-3-5-11-16/h3-5,10-13,15H,6-9,14H2,1-2H3,(H3,27,29,32).
What are the key properties of [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea?
[3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea has a molecular weight of 515.10 g/mol, XLogP of 6.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-4-(phenylsulfanylmethyl)-1,3-thiazol-2-yl]-2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 142846277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).