2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

C17H17N3O3S — CID 95191213

IUPAC2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C17H17N3O3S/c21-17(18-15-10-14(15)12-4-2-1-3-5-12)13-6-7-16-19-24(22,23)9-8-20(16)11-13/h1-7,11,14-15H,8-10H2,(H,18,21)/t14-,15+/m1/s1
InChIKeyJVUNMFAWSWIITL-CABCVRRESA-N
MW343.41 g/mol
LogP1.16
Rot. Bonds3

About 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide

2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (PubChem CID 95191213) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
PubChem CID95191213
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
SMILESO=C(N[C@H]1C[C@@H]1c1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C17H17N3O3S/c21-17(18-15-10-14(15)12-4-2-1-3-5-12)13-6-7-16-19-24(22,23)9-8-20(16)11-13/h1-7,11,14-15H,8-10H2,(H,18,21)/t14-,15+/m1/s1
InChIKeyJVUNMFAWSWIITL-CABCVRRESA-N
XLogP1.16
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The IUPAC name of 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide (CID 95191213) is 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide.
What is the SMILES notation for 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The canonical SMILES for 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is O=C(N[C@H]1C[C@@H]1c1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1.
What is the InChIKey of 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
The InChIKey is JVUNMFAWSWIITL-CABCVRRESA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-17(18-15-10-14(15)12-4-2-1-3-5-12)13-6-7-16-19-24(22,23)9-8-20(16)11-13/h1-7,11,14-15H,8-10H2,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide?
2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dioxo-N-[(1S,2R)-2-phenylcyclopropyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 95191213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).