N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide

C20H20N2O3S — CID 91776694

IUPACN-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCc1ccccc1)c1ccc2ncsc2c1
InChIInChI=1S/C20H20N2O3S/c23-20(15-6-7-16-19(10-15)26-13-21-16)22-17-12-24-9-8-18(17)25-11-14-4-2-1-3-5-14/h1-7,10,13,17-18H,8-9,11-12H2,(H,22,23)/t17-,18+/m1/s1
InChIKeyJMVDGCUYMJCTPI-MSOLQXFVSA-N
MW368.46 g/mol
LogP3.40
Rot. Bonds5

About N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide

N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 91776694) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID91776694
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCc1ccccc1)c1ccc2ncsc2c1
InChIInChI=1S/C20H20N2O3S/c23-20(15-6-7-16-19(10-15)26-13-21-16)22-17-12-24-9-8-18(17)25-11-14-4-2-1-3-5-14/h1-7,10,13,17-18H,8-9,11-12H2,(H,22,23)/t17-,18+/m1/s1
InChIKeyJMVDGCUYMJCTPI-MSOLQXFVSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 712478
4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597030
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate
CID 2092993
[2-(Benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107643
N-(4-morpholin-4-ylsulfonylphenyl)-1,3-benzothiazole-6-carboxamide
CID 2439341
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596498
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596575
[2-(Naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597103
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 4007152
[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4780796

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide (CID 91776694) is N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide is O=C(N[C@@H]1COCC[C@@H]1OCc1ccccc1)c1ccc2ncsc2c1.
What is the InChIKey of N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is JMVDGCUYMJCTPI-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-20(15-6-7-16-19(10-15)26-13-21-16)22-17-12-24-9-8-18(17)25-11-14-4-2-1-3-5-14/h1-7,10,13,17-18H,8-9,11-12H2,(H,22,23)/t17-,18+/m1/s1.
What are the key properties of N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide?
N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-phenylmethoxyoxan-3-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 91776694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).