(5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol

C19H23ClN6O4S2 — CID 174038602

IUPAC(5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol
SMILESCCO[C@@H]1C(Sc2cc(Cl)cnc2C)OC(CO)C(O)C1n1cc(-c2csc(N)n2)nn1
InChIInChI=1S/C19H23ClN6O4S2/c1-3-29-17-15(26-6-11(24-25-26)12-8-31-19(21)23-12)16(28)13(7-27)30-18(17)32-14-4-10(20)5-22-9(14)2/h4-6,8,13,15-18,27-28H,3,7H2,1-2H3,(H2,21,23)/t13?,15?,16?,17-,18?/m0/s1
InChIKeyIHFPJFLAZAZUNN-JZCQUTAASA-N
MW499.02 g/mol
LogP2.16
Rot. Bonds7

About (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol

(5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol (PubChem CID 174038602) has the molecular formula C19H23ClN6O4S2 and a molecular weight of 499.02 g/mol. Its IUPAC name is (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol
PubChem CID174038602
Molecular FormulaC19H23ClN6O4S2
Molecular Weight499.02 g/mol
Exact Mass498.09
IUPAC Name(5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol
SMILESCCO[C@@H]1C(Sc2cc(Cl)cnc2C)OC(CO)C(O)C1n1cc(-c2csc(N)n2)nn1
InChIInChI=1S/C19H23ClN6O4S2/c1-3-29-17-15(26-6-11(24-25-26)12-8-31-19(21)23-12)16(28)13(7-27)30-18(17)32-14-4-10(20)5-22-9(14)2/h4-6,8,13,15-18,27-28H,3,7H2,1-2H3,(H2,21,23)/t13?,15?,16?,17-,18?/m0/s1
InChIKeyIHFPJFLAZAZUNN-JZCQUTAASA-N
XLogP2.16
TPSA141.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-3-[(2R,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(1,3-thiazol-2-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 174038362
(3R,4S,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(3,4-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166587171
5-chloro-3-[3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 166950927
(3R,4S,6R)-6-[(5-chloro-2-isocyano-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 162699927
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 174038364
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-(1,3-benzothiazol-6-ylsulfanyl)-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 174038559
(3R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-ethynyl-3-pyridinyl)sulfanyl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 174038433
5-bromo-3-[(2R,4S,5R)-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-3-ethoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylpyridine-2-carboxamide
CID 166587027
azetidin-1-yl-[4-chloro-2-[(2R,3S,5R)-3-ethoxy-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanylphenyl]methanone
CID 162699954
(3R,4S,6R)-6-(5-chloro-2-isocyanophenyl)sulfanyl-4-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-2-(hydroxymethyl)-5-methoxyoxan-3-ol
CID 166587130
azetidin-1-yl-[5-chloro-3-[(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-2-yl]sulfanyl-2-pyridinyl]methanone
CID 162700047
(2R,3R,5R,6R)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-4-(5-chloro-2-methyl-3-pyridinyl)-2-(hydroxymethyl)-5-methoxy-6-sulfanyloxan-3-ol
CID 175238974

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol?
The IUPAC name of (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol (CID 174038602) is (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol.
What is the SMILES notation for (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol?
The canonical SMILES for (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol is CCO[C@@H]1C(Sc2cc(Cl)cnc2C)OC(CO)C(O)C1n1cc(-c2csc(N)n2)nn1.
What is the InChIKey of (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol?
The InChIKey is IHFPJFLAZAZUNN-JZCQUTAASA-N. The full InChI is InChI=1S/C19H23ClN6O4S2/c1-3-29-17-15(26-6-11(24-25-26)12-8-31-19(21)23-12)16(28)13(7-27)30-18(17)32-14-4-10(20)5-22-9(14)2/h4-6,8,13,15-18,27-28H,3,7H2,1-2H3,(H2,21,23)/t13?,15?,16?,17-,18?/m0/s1.
What are the key properties of (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol?
(5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol has a molecular weight of 499.02 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[4-(2-amino-1,3-thiazol-4-yl)triazol-1-yl]-6-[(5-chloro-2-methyl-3-pyridinyl)sulfanyl]-5-ethoxy-2-(hydroxymethyl)oxan-3-ol is sourced from PubChem (CID 174038602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).