3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea

C18H29ClN4O2S2 — CID 143391330

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea
SMILESCCCS(=O)N1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCCCC2)CC1
InChIInChI=1S/C18H29ClN4O2S2/c1-2-12-27(25)22-10-8-15(9-11-22)23(14-6-4-3-5-7-14)18(24)21-17-20-13-16(19)26-17/h13-15H,2-12H2,1H3,(H,20,21,24)
InChIKeySCGKWQYHWJWAAI-UHFFFAOYSA-N
MW433.04 g/mol
LogP4.50
Rot. Bonds6

About 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea

3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea (PubChem CID 143391330) has the molecular formula C18H29ClN4O2S2 and a molecular weight of 433.04 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea
PubChem CID143391330
Molecular FormulaC18H29ClN4O2S2
Molecular Weight433.04 g/mol
Exact Mass432.14
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea
SMILESCCCS(=O)N1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCCCC2)CC1
InChIInChI=1S/C18H29ClN4O2S2/c1-2-12-27(25)22-10-8-15(9-11-22)23(14-6-4-3-5-7-14)18(24)21-17-20-13-16(19)26-17/h13-15H,2-12H2,1H3,(H,20,21,24)
InChIKeySCGKWQYHWJWAAI-UHFFFAOYSA-N
XLogP4.50
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea (CID 143391330) is 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea is CCCS(=O)N1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCCCC2)CC1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea?
The InChIKey is SCGKWQYHWJWAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O2S2/c1-2-12-27(25)22-10-8-15(9-11-22)23(14-6-4-3-5-7-14)18(24)21-17-20-13-16(19)26-17/h13-15H,2-12H2,1H3,(H,20,21,24).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea?
3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea has a molecular weight of 433.04 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(1-propylsulfinylpiperidin-4-yl)urea is sourced from PubChem (CID 143391330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).