1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

C16H18N4O3S — CID 77080680

IUPAC1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(NCc1n[nH]c2c1CCC2)C1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C16H18N4O3S/c21-16(17-9-14-11-5-3-6-12(11)18-19-14)13-8-10-4-1-2-7-15(10)24(22,23)20-13/h1-2,4,7,13,20H,3,5-6,8-9H2,(H,17,21)(H,18,19)
InChIKeyJPVBBLQRYKBYIK-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.42
Rot. Bonds3

About 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 77080680) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID77080680
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(NCc1n[nH]c2c1CCC2)C1Cc2ccccc2S(=O)(=O)N1
InChIInChI=1S/C16H18N4O3S/c21-16(17-9-14-11-5-3-6-12(11)18-19-14)13-8-10-4-1-2-7-15(10)24(22,23)20-13/h1-2,4,7,13,20H,3,5-6,8-9H2,(H,17,21)(H,18,19)
InChIKeyJPVBBLQRYKBYIK-UHFFFAOYSA-N
XLogP0.42
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide (CID 77080680) is 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is O=C(NCc1n[nH]c2c1CCC2)C1Cc2ccccc2S(=O)(=O)N1.
What is the InChIKey of 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is JPVBBLQRYKBYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-16(17-9-14-11-5-3-6-12(11)18-19-14)13-8-10-4-1-2-7-15(10)24(22,23)20-13/h1-2,4,7,13,20H,3,5-6,8-9H2,(H,17,21)(H,18,19).
What are the key properties of 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide?
1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 77080680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).