(3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid

C32H39N3O4S — CID 145004383

IUPAC(3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
SMILESCc1cccc(-c2csc(N3CCC[C@H](C(=O)O)C3)n2)c1OCc1ccc2c(c1)CCN([C@@]1(C)CCOC1)CC2
InChIInChI=1S/C32H39N3O4S/c1-22-5-3-7-27(28-20-40-31(33-28)34-13-4-6-26(18-34)30(36)37)29(22)39-19-23-8-9-24-10-14-35(15-11-25(24)17-23)32(2)12-16-38-21-32/h3,5,7-9,17,20,26H,4,6,10-16,18-19,21H2,1-2H3,(H,36,37)/t26-,32-/m0/s1
InChIKeyBKMZDDRCRJUYFI-IEWVHIKDSA-N
MW561.75 g/mol
LogP5.58
Rot. Bonds7

About (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid

(3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid (PubChem CID 145004383) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
PubChem CID145004383
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name(3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
SMILESCc1cccc(-c2csc(N3CCC[C@H](C(=O)O)C3)n2)c1OCc1ccc2c(c1)CCN([C@@]1(C)CCOC1)CC2
InChIInChI=1S/C32H39N3O4S/c1-22-5-3-7-27(28-20-40-31(33-28)34-13-4-6-26(18-34)30(36)37)29(22)39-19-23-8-9-24-10-14-35(15-11-25(24)17-23)32(2)12-16-38-21-32/h3,5,7-9,17,20,26H,4,6,10-16,18-19,21H2,1-2H3,(H,36,37)/t26-,32-/m0/s1
InChIKeyBKMZDDRCRJUYFI-IEWVHIKDSA-N
XLogP5.58
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid
CID 145004369
(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 118681145
tert-butyl 6-[[2-[2-[(6S)-6-ethoxycarbonyl-3-azabicyclo[4.1.0]heptan-3-yl]-1,3-thiazol-4-yl]-6-methylphenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118681401
(3R,4R)-1-[6-[2-[[5,5-dimethyl-3-(oxan-4-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-1-[4-[2-[[5,5-dimethyl-3-(oxan-4-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid;(3R,4R)-1-[6-[2-[[5,5-dimethyl-3-(oxetan-3-yl)-2,4-dihydro-1H-3-benzazepin-7-yl]methoxy]-3-methylphenyl]-2-pyridinyl]-3-methoxypiperidine-4-carboxylic acid;(3S,4S)-3-methoxy-1-[4-[3-methyl-2-[[(5R)-5-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 158169972
(1R,6S)-3-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118680855
(1R,5R)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[4-[5-methyl-2-[[3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 160817474
(3R,4R)-1-[4-[2-[(2-cyclohexyl-8-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
CID 118687168
(3R,4R)-3-methoxy-1-[4-[3-methyl-2-[[6-methyl-3-(oxetan-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
CID 118681118
2-(methoxymethyl)-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 146350921
(1R,2S,5R)-2-(methoxymethyl)-3-[4-[3-methyl-2-[[8-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118680996
5-methoxy-1-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 73441937
tert-butyl 6-fluoro-8-[[2-methyl-6-[2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-yl]phenoxy]methyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004589

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid (CID 145004383) is (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid is Cc1cccc(-c2csc(N3CCC[C@H](C(=O)O)C3)n2)c1OCc1ccc2c(c1)CCN([C@@]1(C)CCOC1)CC2.
What is the InChIKey of (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
The InChIKey is BKMZDDRCRJUYFI-IEWVHIKDSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-22-5-3-7-27(28-20-40-31(33-28)34-13-4-6-26(18-34)30(36)37)29(22)39-19-23-8-9-24-10-14-35(15-11-25(24)17-23)32(2)12-16-38-21-32/h3,5,7-9,17,20,26H,4,6,10-16,18-19,21H2,1-2H3,(H,36,37)/t26-,32-/m0/s1.
What are the key properties of (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid?
(3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid has a molecular weight of 561.75 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[3-methyl-2-[[3-[(3S)-3-methyloxolan-3-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 145004383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).