cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid

C30H35N3O4S — CID 89411730

IUPACcis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N[C@@H]3CC[C@H](C(=O)O)C3)n2)c1
InChIInChI=1S/C30H35N3O4S/c1-19-6-11-27(25(14-19)26-18-38-30(32-26)31-24-10-9-22(16-24)29(35)36)37-17-23-8-7-21(15-20(23)2)28(34)33-12-4-3-5-13-33/h6-8,11,14-15,18,22,24H,3-5,9-10,12-13,16-17H2,1-2H3,(H,31,32)(H,35,36)/t22-,24+/m0/s1
InChIKeyZDOKVWZHAGRLGO-LADGPHEKSA-N
MW533.69 g/mol
LogP6.30
Rot. Bonds8

About cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid (PubChem CID 89411730) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid
PubChem CID89411730
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Namecis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N[C@@H]3CC[C@H](C(=O)O)C3)n2)c1
InChIInChI=1S/C30H35N3O4S/c1-19-6-11-27(25(14-19)26-18-38-30(32-26)31-24-10-9-22(16-24)29(35)36)37-17-23-8-7-21(15-20(23)2)28(34)33-12-4-3-5-13-33/h6-8,11,14-15,18,22,24H,3-5,9-10,12-13,16-17H2,1-2H3,(H,31,32)(H,35,36)/t22-,24+/m0/s1
InChIKeyZDOKVWZHAGRLGO-LADGPHEKSA-N
XLogP6.30
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-methyl (1R,3S)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylate
CID 89411748
2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 78057544
(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 71264706
(1R,5R)-3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 130215367
methyl 3-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 71264634
[4-[[2-[2-(3-azabicyclo[4.1.0]heptan-3-yl)-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-piperidin-1-ylmethanone;formic acid
CID 144532205
3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71265099
methyl (5R)-3-[4-[2-[[4-(azetidine-1-carbonyl)-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylate
CID 130215072
[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-(4-methylpiperazin-1-yl)methanone;formic acid
CID 144532186
(5S)-3-[4-[2-[[4-[(3S)-3-hydroxypiperidine-1-carbonyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 130215279
3-methyl-1-[4-[2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 71265058
[4-[[2-[2-[(5R)-3-azabicyclo[3.2.1]octan-3-yl]-1,3-thiazol-4-yl]-4-methylphenoxy]methyl]-3-methylphenyl]-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]methanone
CID 130215203

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid (CID 89411730) is cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N[C@@H]3CC[C@H](C(=O)O)C3)n2)c1.
What is the InChIKey of cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is ZDOKVWZHAGRLGO-LADGPHEKSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-19-6-11-27(25(14-19)26-18-38-30(32-26)31-24-10-9-22(16-24)29(35)36)37-17-23-8-7-21(15-20(23)2)28(34)33-12-4-3-5-13-33/h6-8,11,14-15,18,22,24H,3-5,9-10,12-13,16-17H2,1-2H3,(H,31,32)(H,35,36)/t22-,24+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 533.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 89411730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).