4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid

C21H22N4O4S — CID 22719543

IUPAC4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CCN(C(=O)O)CC2)c2sc(NC(=O)c3ccnc(C)c3)nc12
InChIInChI=1S/C21H22N4O4S/c1-12-11-14(5-8-22-12)19(26)24-20-23-17-16(29-2)4-3-15(18(17)30-20)13-6-9-25(10-7-13)21(27)28/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,27,28)(H,23,24,26)
InChIKeyUAPJEXMVFVUKSB-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.12
Rot. Bonds4

About 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid

4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid (PubChem CID 22719543) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
PubChem CID22719543
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CCN(C(=O)O)CC2)c2sc(NC(=O)c3ccnc(C)c3)nc12
InChIInChI=1S/C21H22N4O4S/c1-12-11-14(5-8-22-12)19(26)24-20-23-17-16(29-2)4-3-15(18(17)30-20)13-6-9-25(10-7-13)21(27)28/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,27,28)(H,23,24,26)
InChIKeyUAPJEXMVFVUKSB-UHFFFAOYSA-N
XLogP4.12
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid (CID 22719543) is 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid is COc1ccc(C2CCN(C(=O)O)CC2)c2sc(NC(=O)c3ccnc(C)c3)nc12.
What is the InChIKey of 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid?
The InChIKey is UAPJEXMVFVUKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-12-11-14(5-8-22-12)19(26)24-20-23-17-16(29-2)4-3-15(18(17)30-20)13-6-9-25(10-7-13)21(27)28/h3-5,8,11,13H,6-7,9-10H2,1-2H3,(H,27,28)(H,23,24,26).
What are the key properties of 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid?
4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid has a molecular weight of 426.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-[(2-methylpyridine-4-carbonyl)amino]-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22719543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).