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

C16H22ClF2N3OS — CID 11417578

IUPAC3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea
SMILESO=C(Nc1ncc(Cl)s1)N(C1CCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H22ClF2N3OS/c17-13-10-20-14(24-13)21-15(23)22(11-4-2-1-3-5-11)12-6-8-16(18,19)9-7-12/h10-12H,1-9H2,(H,20,21,23)
InChIKeyQUOQWONQMGCOFR-UHFFFAOYSA-N
MW377.89 g/mol
LogP5.54
Rot. Bonds3

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

3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea (PubChem CID 11417578) has the molecular formula C16H22ClF2N3OS and a molecular weight of 377.89 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea.

Molecular Properties

Compound Name3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea
PubChem CID11417578
Molecular FormulaC16H22ClF2N3OS
Molecular Weight377.89 g/mol
Exact Mass377.11
IUPAC Name3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea
SMILESO=C(Nc1ncc(Cl)s1)N(C1CCCCC1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H22ClF2N3OS/c17-13-10-20-14(24-13)21-15(23)22(11-4-2-1-3-5-11)12-6-8-16(18,19)9-7-12/h10-12H,1-9H2,(H,20,21,23)
InChIKeyQUOQWONQMGCOFR-UHFFFAOYSA-N
XLogP5.54
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea?
The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea (CID 11417578) is 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea.
What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea?
The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea is O=C(Nc1ncc(Cl)s1)N(C1CCCCC1)C1CCC(F)(F)CC1.
What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea?
The InChIKey is QUOQWONQMGCOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF2N3OS/c17-13-10-20-14(24-13)21-15(23)22(11-4-2-1-3-5-11)12-6-8-16(18,19)9-7-12/h10-12H,1-9H2,(H,20,21,23).
What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea?
3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea has a molecular weight of 377.89 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-thiazol-2-yl)-1-cyclohexyl-1-(4,4-difluorocyclohexyl)urea is sourced from PubChem (CID 11417578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).