(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

C30H33N3O4S — CID 71264706

IUPAC(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
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3C[C@@H]4C(C(=O)O)[C@@H]4C3)n2)c1
InChIInChI=1S/C30H33N3O4S/c1-18-6-9-26(37-16-21-8-7-20(13-19(21)2)28(34)32-10-4-3-5-11-32)22(12-18)25-17-38-30(31-25)33-14-23-24(15-33)27(23)29(35)36/h6-9,12-13,17,23-24,27H,3-5,10-11,14-16H2,1-2H3,(H,35,36)/t23-,24+,27?
InChIKeyFBNCHEFRSBKJNM-VKSRLUHHSA-N
MW531.68 g/mol
LogP5.40
Rot. Bonds7

About (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

(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 (PubChem CID 71264706) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71264706
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name(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
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3C[C@@H]4C(C(=O)O)[C@@H]4C3)n2)c1
InChIInChI=1S/C30H33N3O4S/c1-18-6-9-26(37-16-21-8-7-20(13-19(21)2)28(34)32-10-4-3-5-11-32)22(12-18)25-17-38-30(31-25)33-14-23-24(15-33)27(23)29(35)36/h6-9,12-13,17,23-24,27H,3-5,10-11,14-16H2,1-2H3,(H,35,36)/t23-,24+,27?
InChIKeyFBNCHEFRSBKJNM-VKSRLUHHSA-N
XLogP5.40
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(OCc2ccc(C(=O)N3CCCCC3)cc2C)c(-c2csc(N3C[C@@H]4C(C(=O)O)[C@@H]4C3)n2)c1.
What is the InChIKey of (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?
The InChIKey is FBNCHEFRSBKJNM-VKSRLUHHSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-18-6-9-26(37-16-21-8-7-20(13-19(21)2)28(34)32-10-4-3-5-11-32)22(12-18)25-17-38-30(31-25)33-14-23-24(15-33)27(23)29(35)36/h6-9,12-13,17,23-24,27H,3-5,10-11,14-16H2,1-2H3,(H,35,36)/t23-,24+,27?.
What are the key properties of (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?
(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 has a molecular weight of 531.68 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71264706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).