methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate

C16H16N4O3S — CID 86589018

IUPACmethyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2c(OC)ccc(NCc3ccccn3)c2s1
InChIInChI=1S/C16H16N4O3S/c1-22-12-7-6-11(18-9-10-5-3-4-8-17-10)14-13(12)19-15(24-14)20-16(21)23-2/h3-8,18H,9H2,1-2H3,(H,19,20,21)
InChIKeyFAPYUQOSQYPHBH-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.49
Rot. Bonds5

About methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate

methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate (PubChem CID 86589018) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate
PubChem CID86589018
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Namemethyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2c(OC)ccc(NCc3ccccn3)c2s1
InChIInChI=1S/C16H16N4O3S/c1-22-12-7-6-11(18-9-10-5-3-4-8-17-10)14-13(12)19-15(24-14)20-16(21)23-2/h3-8,18H,9H2,1-2H3,(H,19,20,21)
InChIKeyFAPYUQOSQYPHBH-UHFFFAOYSA-N
XLogP3.49
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-(pyridin-2-ylmethylamino)phenyl]carbamate
CID 43730278
4-methoxy-3-(pyridin-2-ylmethylamino)benzoate
CID 7201409
4-methoxy-3-(pyridin-2-ylmethylamino)benzamide
CID 43735349
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
N-(2-methoxy-5-methylphenyl)-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109306967
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 2150728
methyl N-[7-(2-bromo-1-hydroxypropyl)-4-methoxy-1,3-benzothiazol-2-yl]carbamate
CID 86584928
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-pyridin-2-ylacetamide
CID 22507694
4-hydroxy-N-[4-methoxy-7-(propylamino)-1,3-benzothiazol-2-yl]-4-methylpiperidine-1-carboxamide
CID 59628488
1-(3,4-dimethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 971285
2-(2-methoxy-5-methylanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 108999277
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254756

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate (CID 86589018) is methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate is COC(=O)Nc1nc2c(OC)ccc(NCc3ccccn3)c2s1.
What is the InChIKey of methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is FAPYUQOSQYPHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-22-12-7-6-11(18-9-10-5-3-4-8-17-10)14-13(12)19-15(24-14)20-16(21)23-2/h3-8,18H,9H2,1-2H3,(H,19,20,21).
What are the key properties of methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate?
methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 344.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-methoxy-7-(pyridin-2-ylmethylamino)-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 86589018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).