N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride

C18H24Cl2N6O5S — CID 146117784

IUPACN-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl
InChIInChI=1S/C18H22N6O5S.2ClH/c1-10-18(11(2)29-21-10)30(27,28)22-14-6-13(16(25)17(14)26)8-24-9-15(20-23-24)12-4-3-5-19-7-12;;/h3-5,7,9,13-14,16-17,22,25-26H,6,8H2,1-2H3;2*1H/t13-,14-,16-,17+;;/m1../s1
InChIKeyNWYIARZVBJUNAK-DKYMSQABSA-N
MW507.40 g/mol
LogP0.88
Rot. Bonds6

About N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride

N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride (PubChem CID 146117784) has the molecular formula C18H24Cl2N6O5S and a molecular weight of 507.40 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride
PubChem CID146117784
Molecular FormulaC18H24Cl2N6O5S
Molecular Weight507.40 g/mol
Exact Mass506.09
IUPAC NameN-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride
SMILESCc1noc(C)c1S(=O)(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl
InChIInChI=1S/C18H22N6O5S.2ClH/c1-10-18(11(2)29-21-10)30(27,28)22-14-6-13(16(25)17(14)26)8-24-9-15(20-23-24)12-4-3-5-19-7-12;;/h3-5,7,9,13-14,16-17,22,25-26H,6,8H2,1-2H3;2*1H/t13-,14-,16-,17+;;/m1../s1
InChIKeyNWYIARZVBJUNAK-DKYMSQABSA-N
XLogP0.88
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride?
The IUPAC name of N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride (CID 146117784) is N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride.
What is the SMILES notation for N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride?
The canonical SMILES for N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride is Cc1noc(C)c1S(=O)(=O)N[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O.Cl.Cl.
What is the InChIKey of N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride?
The InChIKey is NWYIARZVBJUNAK-DKYMSQABSA-N. The full InChI is InChI=1S/C18H22N6O5S.2ClH/c1-10-18(11(2)29-21-10)30(27,28)22-14-6-13(16(25)17(14)26)8-24-9-15(20-23-24)12-4-3-5-19-7-12;;/h3-5,7,9,13-14,16-17,22,25-26H,6,8H2,1-2H3;2*1H/t13-,14-,16-,17+;;/m1../s1.
What are the key properties of N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride?
N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride has a molecular weight of 507.40 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-2,3-dihydroxy-4-[(4-pyridin-3-yltriazol-1-yl)methyl]cyclopentyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;dihydrochloride is sourced from PubChem (CID 146117784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).