(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C18H24N4O3S — CID 129478093

IUPAC(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)NCc2ccc(C)cc2)cn1
InChIInChI=1S/C18H24N4O3S/c1-3-21-12-16(11-20-21)17-13-26(24,25)9-8-22(17)18(23)19-10-15-6-4-14(2)5-7-15/h4-7,11-12,17H,3,8-10,13H2,1-2H3,(H,19,23)/t17-/m0/s1
InChIKeyQBKLFSZYSWZYLD-KRWDZBQOSA-N
MW376.48 g/mol
LogP1.89
Rot. Bonds4

About (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 129478093) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID129478093
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)NCc2ccc(C)cc2)cn1
InChIInChI=1S/C18H24N4O3S/c1-3-21-12-16(11-20-21)17-13-26(24,25)9-8-22(17)18(23)19-10-15-6-4-14(2)5-7-15/h4-7,11-12,17H,3,8-10,13H2,1-2H3,(H,19,23)/t17-/m0/s1
InChIKeyQBKLFSZYSWZYLD-KRWDZBQOSA-N
XLogP1.89
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 129478093) is (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is CCn1cc([C@@H]2CS(=O)(=O)CCN2C(=O)NCc2ccc(C)cc2)cn1.
What is the InChIKey of (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is QBKLFSZYSWZYLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-3-21-12-16(11-20-21)17-13-26(24,25)9-8-22(17)18(23)19-10-15-6-4-14(2)5-7-15/h4-7,11-12,17H,3,8-10,13H2,1-2H3,(H,19,23)/t17-/m0/s1.
What are the key properties of (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
(3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-ethylpyrazol-4-yl)-N-[(4-methylphenyl)methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 129478093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).