(2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C19H22N4O4S — CID 41041441

IUPAC(2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc3c(c1)NC(=O)[C@H](C)S3)C2=O
InChIInChI=1S/C19H22N4O4S/c1-10-5-7-19(8-6-10)17(26)23(18(27)21-19)22-16(25)12-3-4-14-13(9-12)20-15(24)11(2)28-14/h3-4,9-11H,5-8H2,1-2H3,(H,20,24)(H,21,27)(H,22,25)/t10?,11-,19?/m0/s1
InChIKeyYTWOFGKBGVXHRU-JVIGMCFJSA-N
MW402.48 g/mol
LogP2.26
Rot. Bonds2

About (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 41041441) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID41041441
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name(2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc3c(c1)NC(=O)[C@H](C)S3)C2=O
InChIInChI=1S/C19H22N4O4S/c1-10-5-7-19(8-6-10)17(26)23(18(27)21-19)22-16(25)12-3-4-14-13(9-12)20-15(24)11(2)28-14/h3-4,9-11H,5-8H2,1-2H3,(H,20,24)(H,21,27)(H,22,25)/t10?,11-,19?/m0/s1
InChIKeyYTWOFGKBGVXHRU-JVIGMCFJSA-N
XLogP2.26
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 41041441) is (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc3c(c1)NC(=O)[C@H](C)S3)C2=O.
What is the InChIKey of (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is YTWOFGKBGVXHRU-JVIGMCFJSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-10-5-7-19(8-6-10)17(26)23(18(27)21-19)22-16(25)12-3-4-14-13(9-12)20-15(24)11(2)28-14/h3-4,9-11H,5-8H2,1-2H3,(H,20,24)(H,21,27)(H,22,25)/t10?,11-,19?/m0/s1.
What are the key properties of (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 41041441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).