cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid

C25H30N4O4S — CID 90092386

IUPACcis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1ccnc(Nc2cccc(-c3cnc(C(C)(O)[C@H]4CC[C@H](C(=O)O)C(C)(C)C4)s3)n2)c1
InChIInChI=1S/C25H30N4O4S/c1-24(2)13-15(8-9-17(24)22(30)31)25(3,32)23-27-14-19(34-23)18-6-5-7-20(28-18)29-21-12-16(33-4)10-11-26-21/h5-7,10-12,14-15,17,32H,8-9,13H2,1-4H3,(H,30,31)(H,26,28,29)/t15-,17+,25?/m0/s1
InChIKeyBGJYFXSPQBZNAN-OCWAHVNLSA-N
MW482.61 g/mol
LogP5.09
Rot. Bonds7

About cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid

cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 90092386) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID90092386
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Namecis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid
SMILESCOc1ccnc(Nc2cccc(-c3cnc(C(C)(O)[C@H]4CC[C@H](C(=O)O)C(C)(C)C4)s3)n2)c1
InChIInChI=1S/C25H30N4O4S/c1-24(2)13-15(8-9-17(24)22(30)31)25(3,32)23-27-14-19(34-23)18-6-5-7-20(28-18)29-21-12-16(33-4)10-11-26-21/h5-7,10-12,14-15,17,32H,8-9,13H2,1-4H3,(H,30,31)(H,26,28,29)/t15-,17+,25?/m0/s1
InChIKeyBGJYFXSPQBZNAN-OCWAHVNLSA-N
XLogP5.09
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid (CID 90092386) is cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is COc1ccnc(Nc2cccc(-c3cnc(C(C)(O)[C@H]4CC[C@H](C(=O)O)C(C)(C)C4)s3)n2)c1.
What is the InChIKey of cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is BGJYFXSPQBZNAN-OCWAHVNLSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-24(2)13-15(8-9-17(24)22(30)31)25(3,32)23-27-14-19(34-23)18-6-5-7-20(28-18)29-21-12-16(33-4)10-11-26-21/h5-7,10-12,14-15,17,32H,8-9,13H2,1-4H3,(H,30,31)(H,26,28,29)/t15-,17+,25?/m0/s1.
What are the key properties of cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid?
cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 482.61 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4S)-4-[1-hydroxy-1-[5-[6-[(4-methoxy-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 90092386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).