cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C24H28N4O3S — CID 118558002

IUPACcis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CC[C@H](C(=O)O)C(C)(C)C4)s3)n2)c1
InChIInChI=1S/C24H28N4O3S/c1-14-6-8-25-19(10-14)28-20-11-15(2)9-17(27-20)18-12-26-22(32-18)24(31)7-5-16(21(29)30)23(3,4)13-24/h6,8-12,16,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t16-,24-/m1/s1
InChIKeyFMFIJEMTCVJATE-VOIUYBSRSA-N
MW452.58 g/mol
LogP5.06
Rot. Bonds5

About cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 118558002) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID118558002
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Namecis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CC[C@H](C(=O)O)C(C)(C)C4)s3)n2)c1
InChIInChI=1S/C24H28N4O3S/c1-14-6-8-25-19(10-14)28-20-11-15(2)9-17(27-20)18-12-26-22(32-18)24(31)7-5-16(21(29)30)23(3,4)13-24/h6,8-12,16,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t16-,24-/m1/s1
InChIKeyFMFIJEMTCVJATE-VOIUYBSRSA-N
XLogP5.06
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 118558002) is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CC[C@H](C(=O)O)C(C)(C)C4)s3)n2)c1.
What is the InChIKey of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FMFIJEMTCVJATE-VOIUYBSRSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-14-6-8-25-19(10-14)28-20-11-15(2)9-17(27-20)18-12-26-22(32-18)24(31)7-5-16(21(29)30)23(3,4)13-24/h6,8-12,16,31H,5,7,13H2,1-4H3,(H,29,30)(H,25,27,28)/t16-,24-/m1/s1.
What are the key properties of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 452.58 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118558002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).