(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid

C29H31N3O5S2 — CID 130215420

IUPAC(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCS(=O)(=O)CC3)cc2C)c(-c2csc(N3CC4C5C3[C@]45C(=O)O)n2)c1
InChIInChI=1S/C29H31N3O5S2/c1-17-3-6-24(37-15-20-5-4-19(12-18(20)2)13-31-7-9-39(35,36)10-8-31)21(11-17)23-16-38-28(30-23)32-14-22-25-26(32)29(22,25)27(33)34/h3-6,11-12,16,22,25-26H,7-10,13-15H2,1-2H3,(H,33,34)/t22?,25?,26?,29-/m0/s1
InChIKeyPRIKLSCGCYQPQV-XGDQEGKISA-N
MW565.72 g/mol
LogP3.76
Rot. Bonds8

About (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid

(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid (PubChem CID 130215420) has the molecular formula C29H31N3O5S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid
PubChem CID130215420
Molecular FormulaC29H31N3O5S2
Molecular Weight565.72 g/mol
Exact Mass565.17
IUPAC Name(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCS(=O)(=O)CC3)cc2C)c(-c2csc(N3CC4C5C3[C@]45C(=O)O)n2)c1
InChIInChI=1S/C29H31N3O5S2/c1-17-3-6-24(37-15-20-5-4-19(12-18(20)2)13-31-7-9-39(35,36)10-8-31)21(11-17)23-16-38-28(30-23)32-14-22-25-26(32)29(22,25)27(33)34/h3-6,11-12,16,22,25-26H,7-10,13-15H2,1-2H3,(H,33,34)/t22?,25?,26?,29-/m0/s1
InChIKeyPRIKLSCGCYQPQV-XGDQEGKISA-N
XLogP3.76
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.72
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid with MolForge

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Related Compounds

2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid
CID 71264819
(3R)-1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid
CID 130215389
1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid
CID 71264990
8-[4-[5-chloro-2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 71264605
(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 130215138
3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71264854
8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 78057576
[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol
CID 130214624
1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 130212215
1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 71264900
8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 130215061
1-[4-[5-chloro-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-4-(hydroxymethyl)piperidine-4-carbaldehyde
CID 130215182

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid?
The IUPAC name of (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid (CID 130215420) is (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid?
The canonical SMILES for (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid is Cc1ccc(OCc2ccc(CN3CCS(=O)(=O)CC3)cc2C)c(-c2csc(N3CC4C5C3[C@]45C(=O)O)n2)c1.
What is the InChIKey of (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid?
The InChIKey is PRIKLSCGCYQPQV-XGDQEGKISA-N. The full InChI is InChI=1S/C29H31N3O5S2/c1-17-3-6-24(37-15-20-5-4-19(12-18(20)2)13-31-7-9-39(35,36)10-8-31)21(11-17)23-16-38-28(30-23)32-14-22-25-26(32)29(22,25)27(33)34/h3-6,11-12,16,22,25-26H,7-10,13-15H2,1-2H3,(H,33,34)/t22?,25?,26?,29-/m0/s1.
What are the key properties of (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid?
(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid has a molecular weight of 565.72 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid is sourced from PubChem (CID 130215420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).