(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C18H25N5O4S — CID 95797892

IUPAC(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1c([C@@H]2C[C@@H](C(=O)Nc3ccc([C@@H](C)O)cc3)N(C)S(=O)(=O)N2)cnn1C
InChIInChI=1S/C18H25N5O4S/c1-11-15(10-19-22(11)3)16-9-17(23(4)28(26,27)21-16)18(25)20-14-7-5-13(6-8-14)12(2)24/h5-8,10,12,16-17,21,24H,9H2,1-4H3,(H,20,25)/t12-,16+,17+/m1/s1
InChIKeyMLMQENGKXDIICV-DQYPLSBCSA-N
MW407.50 g/mol
LogP1.00
Rot. Bonds4

About (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 95797892) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID95797892
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC Name(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1c([C@@H]2C[C@@H](C(=O)Nc3ccc([C@@H](C)O)cc3)N(C)S(=O)(=O)N2)cnn1C
InChIInChI=1S/C18H25N5O4S/c1-11-15(10-19-22(11)3)16-9-17(23(4)28(26,27)21-16)18(25)20-14-7-5-13(6-8-14)12(2)24/h5-8,10,12,16-17,21,24H,9H2,1-4H3,(H,20,25)/t12-,16+,17+/m1/s1
InChIKeyMLMQENGKXDIICV-DQYPLSBCSA-N
XLogP1.00
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5S)-N-[4-(1-hydroxyethyl)phenyl]-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 16670763
N-(3-chloro-2-methylphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214145
N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 110214144
(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 99888427
(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
(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
N-(4-fluorophenyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide;methane
CID 158538913
3-N-(3-cyano-4-fluorophenyl)-5-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3,5-dicarboxamide
CID 167380628
(3S,5R)-N-(5-chloro-2-hydroxyphenyl)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797797
(3S,5S)-5-(1,3-dimethylpyrazol-4-yl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 95797822
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 146619377
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 135317221

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 95797892) is (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1c([C@@H]2C[C@@H](C(=O)Nc3ccc([C@@H](C)O)cc3)N(C)S(=O)(=O)N2)cnn1C.
What is the InChIKey of (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is MLMQENGKXDIICV-DQYPLSBCSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-11-15(10-19-22(11)3)16-9-17(23(4)28(26,27)21-16)18(25)20-14-7-5-13(6-8-14)12(2)24/h5-8,10,12,16-17,21,24H,9H2,1-4H3,(H,20,25)/t12-,16+,17+/m1/s1.
What are the key properties of (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(1,5-dimethylpyrazol-4-yl)-N-[4-[(1R)-1-hydroxyethyl]phenyl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 95797892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).