N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide

C16H17N5O3S — CID 91760579

IUPACN-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H17N5O3S/c22-16(10-1-2-12-13(5-10)20-21-19-12)18-14-7-23-4-3-15(14)24-6-11-8-25-9-17-11/h1-2,5,8-9,14-15H,3-4,6-7H2,(H,18,22)(H,19,20,21)/t14-,15+/m1/s1
InChIKeyGRTBZRJNLCGPTJ-CABCVRRESA-N
MW359.41 g/mol
LogP1.52
Rot. Bonds5

About N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide

N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide (PubChem CID 91760579) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide
PubChem CID91760579
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC NameN-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide
SMILESO=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H17N5O3S/c22-16(10-1-2-12-13(5-10)20-21-19-12)18-14-7-23-4-3-15(14)24-6-11-8-25-9-17-11/h1-2,5,8-9,14-15H,3-4,6-7H2,(H,18,22)(H,19,20,21)/t14-,15+/m1/s1
InChIKeyGRTBZRJNLCGPTJ-CABCVRRESA-N
XLogP1.52
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1,5-anhydro-2,4-dideoxy-4-{[(1-methyl-1H-benzimidazol-5-yl)carbonyl]amino}-3-O-(1,3-thiazol-4-ylmethyl)-D-erythro-pentitol
CID 91761848
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
1,5-anhydro-4-[(1,3-benzothiazol-5-ylcarbonyl)amino]-2,4-dideoxy-3-O-(1,3-thiazol-4-ylmethyl)-D-erythro-pentitol
CID 91762488
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide
CID 136566251
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 29437855
[2-[2-(Benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-ethylbenzotriazole-5-carboxylate
CID 30393503
N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 71933269
N-[2-(1,3-Thiazol-4-YL)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 77084211
N-[3-(4-Methyl-1,3-thiazol-5-YL)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 77086170
(1H-benzo[d][1,2,3]triazol-5-yl)(4-(thiazol-2-yloxy)-[1,4'-bipiperidin]-1'-yl)methanone
CID 90617811
(1H-benzo[d][1,2,3]triazol-5-yl)(3-(thiazol-2-yloxy)azetidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide (CID 91760579) is N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide is O=C(N[C@@H]1COCC[C@@H]1OCc1cscn1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide?
The InChIKey is GRTBZRJNLCGPTJ-CABCVRRESA-N. The full InChI is InChI=1S/C16H17N5O3S/c22-16(10-1-2-12-13(5-10)20-21-19-12)18-14-7-23-4-3-15(14)24-6-11-8-25-9-17-11/h1-2,5,8-9,14-15H,3-4,6-7H2,(H,18,22)(H,19,20,21)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide?
N-[(3R,4S)-4-(1,3-thiazol-4-ylmethoxy)oxan-3-yl]-2H-benzotriazole-5-carboxamide has a molecular weight of 359.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 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]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 91760579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).