(3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

C33H40ClN3O5S — CID 118681163

IUPAC(3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C[C@H]4C)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C33H40ClN3O5S/c1-21-17-36(24-10-14-41-15-11-24)12-8-23-16-22(6-7-25(21)23)19-42-31-26(4-3-5-28(31)34)29-20-43-33(35-29)37-13-9-27(32(38)39)30(18-37)40-2/h3-7,16,20-21,24,27,30H,8-15,17-19H2,1-2H3,(H,38,39)/t21-,27-,30+/m1/s1
InChIKeyKZFTUGQKFMCDGD-VFSZNHPQSA-N
MW626.22 g/mol
LogP6.11
Rot. Bonds8

About (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid

(3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (PubChem CID 118681163) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
PubChem CID118681163
Molecular FormulaC33H40ClN3O5S
Molecular Weight626.22 g/mol
Exact Mass625.24
IUPAC Name(3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid
SMILESCO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C[C@H]4C)cs2)CC[C@H]1C(=O)O
InChIInChI=1S/C33H40ClN3O5S/c1-21-17-36(24-10-14-41-15-11-24)12-8-23-16-22(6-7-25(21)23)19-42-31-26(4-3-5-28(31)34)29-20-43-33(35-29)37-13-9-27(32(38)39)30(18-37)40-2/h3-7,16,20-21,24,27,30H,8-15,17-19H2,1-2H3,(H,38,39)/t21-,27-,30+/m1/s1
InChIKeyKZFTUGQKFMCDGD-VFSZNHPQSA-N
XLogP6.11
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid (CID 118681163) is (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is CO[C@H]1CN(c2nc(-c3cccc(Cl)c3OCc3ccc4c(c3)CCN(C3CCOCC3)C[C@H]4C)cs2)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
The InChIKey is KZFTUGQKFMCDGD-VFSZNHPQSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-21-17-36(24-10-14-41-15-11-24)12-8-23-16-22(6-7-25(21)23)19-42-31-26(4-3-5-28(31)34)29-20-43-33(35-29)37-13-9-27(32(38)39)30(18-37)40-2/h3-7,16,20-21,24,27,30H,8-15,17-19H2,1-2H3,(H,38,39)/t21-,27-,30+/m1/s1.
What are the key properties of (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid?
(3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid has a molecular weight of 626.22 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-[3-chloro-2-[[(5S)-5-methyl-3-(oxan-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 118681163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).