N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C20H20N2O3S — CID 50964204

IUPACN-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OCC(C(=O)NCCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H20N2O3S/c1-24-16-7-4-5-13-11-14(12-25-19(13)16)20(23)21-10-9-18-22-15-6-2-3-8-17(15)26-18/h2-8,14H,9-12H2,1H3,(H,21,23)
InChIKeyXPSRRZCWJDWQPI-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.21
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 50964204) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID50964204
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OCC(C(=O)NCCc1nc3ccccc3s1)C2
InChIInChI=1S/C20H20N2O3S/c1-24-16-7-4-5-13-11-14(12-25-19(13)16)20(23)21-10-9-18-22-15-6-2-3-8-17(15)26-18/h2-8,14H,9-12H2,1H3,(H,21,23)
InChIKeyXPSRRZCWJDWQPI-UHFFFAOYSA-N
XLogP3.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97139845
N-[2-(1H-benzimidazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 70767537
(3R)-N-[3-(1,3-benzoxazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97128800
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97142689
(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97148603
(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97115385
(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 136861463
N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996
(3S)-8-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97190367
(3S)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95123511
(3R)-8-methoxy-N-[(4-propan-2-ylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95123510
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 50964204) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc2c1OCC(C(=O)NCCc1nc3ccccc3s1)C2.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is XPSRRZCWJDWQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-24-16-7-4-5-13-11-14(12-25-19(13)16)20(23)21-10-9-18-22-15-6-2-3-8-17(15)26-18/h2-8,14H,9-12H2,1H3,(H,21,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 50964204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).