2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C17H22N4O2S — CID 97389792

IUPAC2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1nc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)cs1
InChIInChI=1S/C17H22N4O2S/c1-11-18-13(10-24-11)9-21-6-4-12-8-14(17(22)23)16(20(2)3)19-15(12)5-7-21/h8,10H,4-7,9H2,1-3H3,(H,22,23)
InChIKeyIWKZNHKGXHQGAQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.21
Rot. Bonds4

About 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97389792) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97389792
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCc1nc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)cs1
InChIInChI=1S/C17H22N4O2S/c1-11-18-13(10-24-11)9-21-6-4-12-8-14(17(22)23)16(20(2)3)19-15(12)5-7-21/h8,10H,4-7,9H2,1-3H3,(H,22,23)
InChIKeyIWKZNHKGXHQGAQ-UHFFFAOYSA-N
XLogP2.21
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid with MolForge

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Related Compounds

4-(5-Allyl-6-methyl-2-(2-methylthiazol-4-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585043
2-(Propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97389807
2-Methyl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97463959
2-(Dimethylamino)-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
CID 97463970
2-(Dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745974
2-(Propan-2-ylamino)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 118745976
1-Cyclopropyl-6-fluoro-4-oxo-7-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]-1,8-naphthyridine-3-carboxylic acid
CID 142060746
2-[(4-Methyl-1,3-thiazol-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876196
2-[(2-Methyl-1,3-thiazol-4-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876202
2-[Methyl(thiophen-2-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876225
2-[Methyl(thiophen-3-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876227
2-[Methyl(1,3-thiazol-4-ylmethyl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876372

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97389792) is 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is Cc1nc(CN2CCc3cc(C(=O)O)c(N(C)C)nc3CC2)cs1.
What is the InChIKey of 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is IWKZNHKGXHQGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-18-13(10-24-11)9-21-6-4-12-8-14(17(22)23)16(20(2)3)19-15(12)5-7-21/h8,10H,4-7,9H2,1-3H3,(H,22,23).
What are the key properties of 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 346.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97389792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).