(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

C24H22F3N5O5S — CID 155194344

IUPAC(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCc1nc2ccc(N(C)C(=O)[C@@H]3O[C@H](CO)[C@H](O)C(n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIInChI=1S/C24H22F3N5O5S/c1-10-28-15-4-3-12(7-18(15)38-10)31(2)24(36)23-22(35)20(21(34)17(9-33)37-23)32-8-16(29-30-32)11-5-13(25)19(27)14(26)6-11/h3-8,17,20-23,33-35H,9H2,1-2H3/t17-,20?,21+,22-,23-/m1/s1
InChIKeyHANKSZYISFNIGD-HOWLCFBYSA-N
MW549.53 g/mol
LogP1.97
Rot. Bonds5

About (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide

(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (PubChem CID 155194344) has the molecular formula C24H22F3N5O5S and a molecular weight of 549.53 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
PubChem CID155194344
Molecular FormulaC24H22F3N5O5S
Molecular Weight549.53 g/mol
Exact Mass549.13
IUPAC Name(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
SMILESCc1nc2ccc(N(C)C(=O)[C@@H]3O[C@H](CO)[C@H](O)C(n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1
InChIInChI=1S/C24H22F3N5O5S/c1-10-28-15-4-3-12(7-18(15)38-10)31(2)24(36)23-22(35)20(21(34)17(9-33)37-23)32-8-16(29-30-32)11-5-13(25)19(27)14(26)6-11/h3-8,17,20-23,33-35H,9H2,1-2H3/t17-,20?,21+,22-,23-/m1/s1
InChIKeyHANKSZYISFNIGD-HOWLCFBYSA-N
XLogP1.97
TPSA133.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide (CID 155194344) is (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is Cc1nc2ccc(N(C)C(=O)[C@@H]3O[C@H](CO)[C@H](O)C(n4cc(-c5cc(F)c(F)c(F)c5)nn4)[C@H]3O)cc2s1.
What is the InChIKey of (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
The InChIKey is HANKSZYISFNIGD-HOWLCFBYSA-N. The full InChI is InChI=1S/C24H22F3N5O5S/c1-10-28-15-4-3-12(7-18(15)38-10)31(2)24(36)23-22(35)20(21(34)17(9-33)37-23)32-8-16(29-30-32)11-5-13(25)19(27)14(26)6-11/h3-8,17,20-23,33-35H,9H2,1-2H3/t17-,20?,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide?
(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide has a molecular weight of 549.53 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide is sourced from PubChem (CID 155194344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).