4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide

C20H22ClN5O6S2 — CID 155634975

IUPAC4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3csc(=O)[nH]3)nn2)C1O
InChIInChI=1S/C20H22ClN5O6S2/c1-25(2)18(30)10-4-3-9(21)5-14(10)34-19-17(29)15(16(28)13(7-27)32-19)26-6-11(23-24-26)12-8-33-20(31)22-12/h3-6,8,13,15-17,19,27-29H,7H2,1-2H3,(H,22,31)/t13?,15-,16-,17?,19+/m0/s1
InChIKeyKSNGNIUUZMMIOB-VFAFTYBQSA-N
MW528.01 g/mol
LogP0.82
Rot. Bonds6

About 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide

4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide (PubChem CID 155634975) has the molecular formula C20H22ClN5O6S2 and a molecular weight of 528.01 g/mol. Its IUPAC name is 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
PubChem CID155634975
Molecular FormulaC20H22ClN5O6S2
Molecular Weight528.01 g/mol
Exact Mass527.07
IUPAC Name4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3csc(=O)[nH]3)nn2)C1O
InChIInChI=1S/C20H22ClN5O6S2/c1-25(2)18(30)10-4-3-9(21)5-14(10)34-19-17(29)15(16(28)13(7-27)32-19)26-6-11(23-24-26)12-8-33-20(31)22-12/h3-6,8,13,15-17,19,27-29H,7H2,1-2H3,(H,22,31)/t13?,15-,16-,17?,19+/m0/s1
InChIKeyKSNGNIUUZMMIOB-VFAFTYBQSA-N
XLogP0.82
TPSA153.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
CID 166950947
4-chloro-2-[3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide
CID 166881733
4-[1-[(2R,4S,5R)-2-(3-chloro-4-methylphenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 155634959
4-[1-[(2R,5R)-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 162619511
3-bromo-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanylpyridine-2-carbonitrile
CID 155251514
4-[1-[(2S,3R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)pyrazol-1-yl]oxan-2-yl]sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 170928647
4-[1-[(2R,4S,5R)-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trifluoroethoxy)oxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 166587092
4-[1-[(2R,4S,5R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]pyrazol-4-yl]-3H-1,3-thiazol-2-one
CID 164940954
4-[1-[(2S,4S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]pyrazol-3-yl]-5-hydroxy-6-(hydroxymethyl)-3-methoxyoxan-4-yl]triazol-4-yl]-3H-1,3-thiazol-2-one
CID 171441746
4-chloro-2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzonitrile
CID 166951187
4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide
CID 166881694
(2R,5R)-4-[4-(2-chloro-1,3-thiazol-4-yl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 142620379

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide?
The IUPAC name of 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide (CID 155634975) is 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide.
What is the SMILES notation for 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide?
The canonical SMILES for 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Cl)cc1S[C@H]1OC(CO)[C@H](O)[C@H](n2cc(-c3csc(=O)[nH]3)nn2)C1O.
What is the InChIKey of 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide?
The InChIKey is KSNGNIUUZMMIOB-VFAFTYBQSA-N. The full InChI is InChI=1S/C20H22ClN5O6S2/c1-25(2)18(30)10-4-3-9(21)5-14(10)34-19-17(29)15(16(28)13(7-27)32-19)26-6-11(23-24-26)12-8-33-20(31)22-12/h3-6,8,13,15-17,19,27-29H,7H2,1-2H3,(H,22,31)/t13?,15-,16-,17?,19+/m0/s1.
What are the key properties of 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide?
4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide has a molecular weight of 528.01 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2R,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(2-oxo-3H-1,3-thiazol-4-yl)triazol-1-yl]oxan-2-yl]sulfanyl-N,N-dimethylbenzamide is sourced from PubChem (CID 155634975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).