N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride

C18H28Cl3N7O5S — CID 146117766

IUPACN-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O)c1cncnc1
InChIInChI=1S/C18H25N7O5S.3ClH/c26-16-12(5-15(17(16)27)21-18(28)13-6-19-11-20-7-13)8-25-10-14(22-23-25)9-24-1-3-31(29,30)4-2-24;;;/h6-7,10-12,15-17,26-27H,1-5,8-9H2,(H,21,28);3*1H/t12-,15-,16-,17+;;;/m1.../s1
InChIKeyAAEANYWDPMNVSZ-OIEPXIQDSA-N
MW560.89 g/mol
LogP-0.90
Rot. Bonds6

About N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride

N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride (PubChem CID 146117766) has the molecular formula C18H28Cl3N7O5S and a molecular weight of 560.89 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride
PubChem CID146117766
Molecular FormulaC18H28Cl3N7O5S
Molecular Weight560.89 g/mol
Exact Mass559.09
IUPAC NameN-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride
SMILESCl.Cl.Cl.O=C(N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O)c1cncnc1
InChIInChI=1S/C18H25N7O5S.3ClH/c26-16-12(5-15(17(16)27)21-18(28)13-6-19-11-20-7-13)8-25-10-14(22-23-25)9-24-1-3-31(29,30)4-2-24;;;/h6-7,10-12,15-17,26-27H,1-5,8-9H2,(H,21,28);3*1H/t12-,15-,16-,17+;;;/m1.../s1
InChIKeyAAEANYWDPMNVSZ-OIEPXIQDSA-N
XLogP-0.90
TPSA163.43 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.89
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride?
The IUPAC name of N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride (CID 146117766) is N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride.
What is the SMILES notation for N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride?
The canonical SMILES for N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride is Cl.Cl.Cl.O=C(N[C@@H]1C[C@H](Cn2cc(CN3CCS(=O)(=O)CC3)nn2)[C@@H](O)[C@H]1O)c1cncnc1.
What is the InChIKey of N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride?
The InChIKey is AAEANYWDPMNVSZ-OIEPXIQDSA-N. The full InChI is InChI=1S/C18H25N7O5S.3ClH/c26-16-12(5-15(17(16)27)21-18(28)13-6-19-11-20-7-13)8-25-10-14(22-23-25)9-24-1-3-31(29,30)4-2-24;;;/h6-7,10-12,15-17,26-27H,1-5,8-9H2,(H,21,28);3*1H/t12-,15-,16-,17+;;;/m1.../s1.
What are the key properties of N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride?
N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride has a molecular weight of 560.89 g/mol, XLogP of -0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-4-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]pyrimidine-5-carboxamide;trihydrochloride is sourced from PubChem (CID 146117766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).