N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide

C17H17N3O3S2 — CID 91762488

IUPACN-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1ccc2scnc2c1
InChIInChI=1S/C17H17N3O3S2/c21-17(11-1-2-16-13(5-11)19-10-25-16)20-14-7-22-4-3-15(14)23-6-12-8-24-9-18-12/h1-2,5,8-10,14-15H,3-4,6-7H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyRXRQEJYEBAPVKY-CABCVRRESA-N
MW375.48 g/mol
LogP2.86
Rot. Bonds5

About N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide

N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide (PubChem CID 91762488) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide
PubChem CID91762488
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1ccc2scnc2c1
InChIInChI=1S/C17H17N3O3S2/c21-17(11-1-2-16-13(5-11)19-10-25-16)20-14-7-22-4-3-15(14)23-6-12-8-24-9-18-12/h1-2,5,8-10,14-15H,3-4,6-7H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyRXRQEJYEBAPVKY-CABCVRRESA-N
XLogP2.86
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide with MolForge

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Related Compounds

N-(2-methoxyethyl)-2-[2-[3-(propan-2-ylamino)propanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]-1,3-benzothiazole-5-carboxamide
CID 124111898
N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexyl]-1,3-benzothiazole-5-carboxamide
CID 89815648
2-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-yl]-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 49789239
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-propan-2-yl-1,3-benzothiazole-5-carboxamide
CID 49789970
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 46943655
N-(thiophen-2-ylmethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-benzothiazole-5-carboxamide
CID 46948371
2-(2-hydroxyethoxymethyl)-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 46943814
N-((4-(thiophen-2-yl)tetrahydro-2H-pyran-4-yl)methyl)benzo[d]thiazole-6-carboxamide
CID 49753807
2-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-(thiophen-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 49789203
1,5-anhydro-2,4-dideoxy-4-{[(1-methyl-1H-indazol-3-yl)carbonyl]amino}-3-O-(1,3-thiazol-4-ylmethyl)-D-erythro-pentitol
CID 91763749
N-[cis-4-(benzyloxy)tetrahydro-2H-pyran-3-yl]-1,3-benzothiazole-6-carboxamide
CID 91776694
N-[(1S)-1-(cyclohexen-1-yl)ethyl]-1,3-benzothiazole-5-carboxamide
CID 129613666

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide (CID 91762488) is N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide is O=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1ccc2scnc2c1.
What is the InChIKey of N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide?
The InChIKey is RXRQEJYEBAPVKY-CABCVRRESA-N. The full InChI is InChI=1S/C17H17N3O3S2/c21-17(11-1-2-16-13(5-11)19-10-25-16)20-14-7-22-4-3-15(14)23-6-12-8-24-9-18-12/h1-2,5,8-10,14-15H,3-4,6-7H2,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide?
N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 91762488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).