propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

C29H34FN3O4S2 — CID 169228286

IUPACpropan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCc1ccc(Nc2ccc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)C3CC3)c2)c(F)c1
InChIInChI=1S/C29H34FN3O4S2/c1-17(2)37-29(34)33-20-7-5-19(6-8-20)28-31-16-26(38-28)23-12-9-21(15-27(23)39(35,36)22-10-11-22)32-25-13-4-18(3)14-24(25)30/h4,9,12-17,19-20,22,32H,5-8,10-11H2,1-3H3,(H,33,34)
InChIKeyPYHYQWYHPSXXIA-UHFFFAOYSA-N
MW571.74 g/mol
LogP7.10
Rot. Bonds8

About propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate

propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (PubChem CID 169228286) has the molecular formula C29H34FN3O4S2 and a molecular weight of 571.74 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
PubChem CID169228286
Molecular FormulaC29H34FN3O4S2
Molecular Weight571.74 g/mol
Exact Mass571.20
IUPAC Namepropan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate
SMILESCc1ccc(Nc2ccc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)C3CC3)c2)c(F)c1
InChIInChI=1S/C29H34FN3O4S2/c1-17(2)37-29(34)33-20-7-5-19(6-8-20)28-31-16-26(38-28)23-12-9-21(15-27(23)39(35,36)22-10-11-22)32-25-13-4-18(3)14-24(25)30/h4,9,12-17,19-20,22,32H,5-8,10-11H2,1-3H3,(H,33,34)
InChIKeyPYHYQWYHPSXXIA-UHFFFAOYSA-N
XLogP7.10
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate (CID 169228286) is propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is Cc1ccc(Nc2ccc(-c3cnc(C4CCC(NC(=O)OC(C)C)CC4)s3)c(S(=O)(=O)C3CC3)c2)c(F)c1.
What is the InChIKey of propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
The InChIKey is PYHYQWYHPSXXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4S2/c1-17(2)37-29(34)33-20-7-5-19(6-8-20)28-31-16-26(38-28)23-12-9-21(15-27(23)39(35,36)22-10-11-22)32-25-13-4-18(3)14-24(25)30/h4,9,12-17,19-20,22,32H,5-8,10-11H2,1-3H3,(H,33,34).
What are the key properties of propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate?
propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate has a molecular weight of 571.74 g/mol, XLogP of 7.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-cyclopropylsulfonyl-4-(2-fluoro-4-methylanilino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 169228286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).