1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride

C20H31Cl3N6O5S — CID 146117842

IUPAC1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride
SMILESCl.Cl.Cl.O=C(Nc1ccccc1)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H28N6O5S.3ClH/c27-18-14(10-17(19(18)28)22-20(29)21-15-4-2-1-3-5-15)11-26-13-16(23-24-26)12-25-6-8-32(30,31)9-7-25;;;/h1-5,13-14,17-19,27-28H,6-12H2,(H2,21,22,29);3*1H/t14-,17-,18-,19+;;;/m1.../s1
InChIKeyWOVFYSWWMDXBDD-QOSZNLKBSA-N
MW573.93 g/mol
LogP0.71
Rot. Bonds6

About 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride

1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride (PubChem CID 146117842) has the molecular formula C20H31Cl3N6O5S and a molecular weight of 573.93 g/mol. Its IUPAC name is 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride.

Molecular Properties

Compound Name1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride
PubChem CID146117842
Molecular FormulaC20H31Cl3N6O5S
Molecular Weight573.93 g/mol
Exact Mass572.11
IUPAC Name1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride
SMILESCl.Cl.Cl.O=C(Nc1ccccc1)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H28N6O5S.3ClH/c27-18-14(10-17(19(18)28)22-20(29)21-15-4-2-1-3-5-15)11-26-13-16(23-24-26)12-25-6-8-32(30,31)9-7-25;;;/h1-5,13-14,17-19,27-28H,6-12H2,(H2,21,22,29);3*1H/t14-,17-,18-,19+;;;/m1.../s1
InChIKeyWOVFYSWWMDXBDD-QOSZNLKBSA-N
XLogP0.71
TPSA149.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.93
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride?
The IUPAC name of 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride (CID 146117842) is 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride.
What is the SMILES notation for 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride?
The canonical SMILES for 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride is Cl.Cl.Cl.O=C(Nc1ccccc1)N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride?
The InChIKey is WOVFYSWWMDXBDD-QOSZNLKBSA-N. The full InChI is InChI=1S/C20H28N6O5S.3ClH/c27-18-14(10-17(19(18)28)22-20(29)21-15-4-2-1-3-5-15)11-26-13-16(23-24-26)12-25-6-8-32(30,31)9-7-25;;;/h1-5,13-14,17-19,27-28H,6-12H2,(H2,21,22,29);3*1H/t14-,17-,18-,19+;;;/m1.../s1.
What are the key properties of 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride?
1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride has a molecular weight of 573.93 g/mol, XLogP of 0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-3-phenylurea;trihydrochloride is sourced from PubChem (CID 146117842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).