bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea

C85H149N11O6S2 — CID 158179473

IUPACbis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
SMILESC1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CNC(=O)Nc1ccc(Oc2ccc(-c3cnc(N4CCC4=O)s3)cc2)nc1.CNC(=O)Nc1cnc(Oc2ccc(-c3cnc(N4CCC4=O)s3)cc2)nc1
InChIInChI=1S/C19H17N5O3S.C18H16N6O3S.2C12H22.12C2H6/c1-20-18(26)23-13-4-7-16(21-10-13)27-14-5-2-12(3-6-14)15-11-22-19(28-15)24-9-8-17(24)25;1-19-16(26)23-12-8-20-17(21-9-12)27-13-4-2-11(3-5-13)14-10-22-18(28-14)24-7-6-15(24)25;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;12*1-2/h2-7,10-11H,8-9H2,1H3,(H2,20,23,26);2-5,8-10H,6-7H2,1H3,(H2,19,23,26);2*11-12H,1-10H2;12*1-2H3
InChIKeyFYKBFRQLQLCJKR-UHFFFAOYSA-N
MW1485.33 g/mol
LogP26.97
Rot. Bonds12

About bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea

bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea (PubChem CID 158179473) has the molecular formula C85H149N11O6S2 and a molecular weight of 1485.33 g/mol. Its IUPAC name is bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

Compound Namebis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
PubChem CID158179473
Molecular FormulaC85H149N11O6S2
Molecular Weight1485.33 g/mol
Exact Mass1484.11
IUPAC Namebis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
SMILESC1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CNC(=O)Nc1ccc(Oc2ccc(-c3cnc(N4CCC4=O)s3)cc2)nc1.CNC(=O)Nc1cnc(Oc2ccc(-c3cnc(N4CCC4=O)s3)cc2)nc1
InChIInChI=1S/C19H17N5O3S.C18H16N6O3S.2C12H22.12C2H6/c1-20-18(26)23-13-4-7-16(21-10-13)27-14-5-2-12(3-6-14)15-11-22-19(28-15)24-9-8-17(24)25;1-19-16(26)23-12-8-20-17(21-9-12)27-13-4-2-11(3-5-13)14-10-22-18(28-14)24-7-6-15(24)25;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;12*1-2/h2-7,10-11H,8-9H2,1H3,(H2,20,23,26);2-5,8-10H,6-7H2,1H3,(H2,19,23,26);2*11-12H,1-10H2;12*1-2H3
InChIKeyFYKBFRQLQLCJKR-UHFFFAOYSA-N
XLogP26.97
TPSA205.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.33
LogP ≤ 526.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?
The IUPAC name of bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea (CID 158179473) is bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea.
What is the SMILES notation for bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?
The canonical SMILES for bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea is C1CCC(C2CCCCC2)CC1.C1CCC(C2CCCCC2)CC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CNC(=O)Nc1ccc(Oc2ccc(-c3cnc(N4CCC4=O)s3)cc2)nc1.CNC(=O)Nc1cnc(Oc2ccc(-c3cnc(N4CCC4=O)s3)cc2)nc1.
What is the InChIKey of bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?
The InChIKey is FYKBFRQLQLCJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S.C18H16N6O3S.2C12H22.12C2H6/c1-20-18(26)23-13-4-7-16(21-10-13)27-14-5-2-12(3-6-14)15-11-22-19(28-15)24-9-8-17(24)25;1-19-16(26)23-12-8-20-17(21-9-12)27-13-4-2-11(3-5-13)14-10-22-18(28-14)24-7-6-15(24)25;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;12*1-2/h2-7,10-11H,8-9H2,1H3,(H2,20,23,26);2-5,8-10H,6-7H2,1H3,(H2,19,23,26);2*11-12H,1-10H2;12*1-2H3.
What are the key properties of bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?
bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea has a molecular weight of 1485.33 g/mol, XLogP of 26.97, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexylcyclohexane);ethane;1-methyl-3-[6-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]-3-pyridinyl]urea;1-methyl-3-[2-[4-[2-(2-oxoazetidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 158179473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).