(3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide

C18H25N5O4S — CID 95849296

IUPAC(3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCCCn1cc(NC(=O)[C@H]2C[C@@H](c3ccc(OC)cc3)NS(=O)(=O)N2C)cn1
InChIInChI=1S/C18H25N5O4S/c1-4-9-23-12-14(11-19-23)20-18(24)17-10-16(21-28(25,26)22(17)2)13-5-7-15(27-3)8-6-13/h5-8,11-12,16-17,21H,4,9-10H2,1-3H3,(H,20,24)/t16-,17+/m0/s1
InChIKeyGNKHIWDNMXBFRB-DLBZAZTESA-N
MW407.50 g/mol
LogP1.52
Rot. Bonds6

About (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 95849296) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID95849296
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name(3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCCCn1cc(NC(=O)[C@H]2C[C@@H](c3ccc(OC)cc3)NS(=O)(=O)N2C)cn1
InChIInChI=1S/C18H25N5O4S/c1-4-9-23-12-14(11-19-23)20-18(24)17-10-16(21-28(25,26)22(17)2)13-5-7-15(27-3)8-6-13/h5-8,11-12,16-17,21H,4,9-10H2,1-3H3,(H,20,24)/t16-,17+/m0/s1
InChIKeyGNKHIWDNMXBFRB-DLBZAZTESA-N
XLogP1.52
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-N-(1-butylpyrazol-4-yl)-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797735
(5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(difluoromethoxy)phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619481
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 159810763
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317718
5-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 126468587
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317480
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(3,5-dichloro-4-hydroxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317228
(3R,5S)-5-(3,4-dimethoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 16670758
N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;methane
CID 162022195
(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-N-pyridin-3-yl-1,2,6-thiadiazinane-3-carboxamide
CID 95797818
(3S,5R)-N-tert-butyl-5-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797711

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 95849296) is (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide is CCCn1cc(NC(=O)[C@H]2C[C@@H](c3ccc(OC)cc3)NS(=O)(=O)N2C)cn1.
What is the InChIKey of (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is GNKHIWDNMXBFRB-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-4-9-23-12-14(11-19-23)20-18(24)17-10-16(21-28(25,26)22(17)2)13-5-7-15(27-3)8-6-13/h5-8,11-12,16-17,21H,4,9-10H2,1-3H3,(H,20,24)/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(4-methoxyphenyl)-2-methyl-1,1-dioxo-N-(1-propylpyrazol-4-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 95849296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).