N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride

C21H30ClN5O6S — CID 76963285

IUPACN-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride
SMILESCl.O.O.O.O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIInChI=1S/C21H23N5O3S.ClH.3H2O/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25;;;;/h1-7,17H,8-14H2,(H,23,24,27);1H;3*1H2
InChIKeyVLVWKOPMGYYNKV-UHFFFAOYSA-N
MW516.02 g/mol
LogP-0.08
Rot. Bonds5

About N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride

N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride (PubChem CID 76963285) has the molecular formula C21H30ClN5O6S and a molecular weight of 516.02 g/mol. Its IUPAC name is N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride.

Molecular Properties

Compound NameN-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride
PubChem CID76963285
Molecular FormulaC21H30ClN5O6S
Molecular Weight516.02 g/mol
Exact Mass515.16
IUPAC NameN-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride
SMILESCl.O.O.O.O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIInChI=1S/C21H23N5O3S.ClH.3H2O/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25;;;;/h1-7,17H,8-14H2,(H,23,24,27);1H;3*1H2
InChIKeyVLVWKOPMGYYNKV-UHFFFAOYSA-N
XLogP-0.08
TPSA191.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.02
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride?
The IUPAC name of N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride (CID 76963285) is N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride.
What is the SMILES notation for N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride?
The canonical SMILES for N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride is Cl.O.O.O.O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1.
What is the InChIKey of N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride?
The InChIKey is VLVWKOPMGYYNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S.ClH.3H2O/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25;;;;/h1-7,17H,8-14H2,(H,23,24,27);1H;3*1H2.
What are the key properties of N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride?
N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride has a molecular weight of 516.02 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;trihydrate;hydrochloride is sourced from PubChem (CID 76963285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).