[4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate

C26H32N6O4S — CID 175377630

IUPAC[4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
SMILESCc1cc(Nc2ccc(-c3cnc(C4CCC(OC(N)=O)CC4)s3)c(C(N)=O)c2)nn1C1CCCCO1
InChIInChI=1S/C26H32N6O4S/c1-15-12-22(31-32(15)23-4-2-3-11-35-23)30-17-7-10-19(20(13-17)24(27)33)21-14-29-25(37-21)16-5-8-18(9-6-16)36-26(28)34/h7,10,12-14,16,18,23H,2-6,8-9,11H2,1H3,(H2,27,33)(H2,28,34)(H,30,31)
InChIKeyWJCQBXDXQZABNR-UHFFFAOYSA-N
MW524.65 g/mol
LogP4.98
Rot. Bonds7

About [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate

[4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate (PubChem CID 175377630) has the molecular formula C26H32N6O4S and a molecular weight of 524.65 g/mol. Its IUPAC name is [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
PubChem CID175377630
Molecular FormulaC26H32N6O4S
Molecular Weight524.65 g/mol
Exact Mass524.22
IUPAC Name[4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate
SMILESCc1cc(Nc2ccc(-c3cnc(C4CCC(OC(N)=O)CC4)s3)c(C(N)=O)c2)nn1C1CCCCO1
InChIInChI=1S/C26H32N6O4S/c1-15-12-22(31-32(15)23-4-2-3-11-35-23)30-17-7-10-19(20(13-17)24(27)33)21-14-29-25(37-21)16-5-8-18(9-6-16)36-26(28)34/h7,10,12-14,16,18,23H,2-6,8-9,11H2,1H3,(H2,27,33)(H2,28,34)(H,30,31)
InChIKeyWJCQBXDXQZABNR-UHFFFAOYSA-N
XLogP4.98
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate?
The IUPAC name of [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate (CID 175377630) is [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate.
What is the SMILES notation for [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate?
The canonical SMILES for [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate is Cc1cc(Nc2ccc(-c3cnc(C4CCC(OC(N)=O)CC4)s3)c(C(N)=O)c2)nn1C1CCCCO1.
What is the InChIKey of [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate?
The InChIKey is WJCQBXDXQZABNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S/c1-15-12-22(31-32(15)23-4-2-3-11-35-23)30-17-7-10-19(20(13-17)24(27)33)21-14-29-25(37-21)16-5-8-18(9-6-16)36-26(28)34/h7,10,12-14,16,18,23H,2-6,8-9,11H2,1H3,(H2,27,33)(H2,28,34)(H,30,31).
What are the key properties of [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate?
[4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate has a molecular weight of 524.65 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-carbamoyl-4-[[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexyl] carbamate is sourced from PubChem (CID 175377630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).