N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

C16H19FN4O3S — CID 118762055

IUPACN-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCc1cnn(Cc2cccc(F)c2)c1NC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H19FN4O3S/c1-12-10-18-21(11-13-3-2-4-14(17)9-13)15(12)19-16(22)20-5-7-25(23,24)8-6-20/h2-4,9-10H,5-8,11H2,1H3,(H,19,22)
InChIKeyMJVMGUINSZGWEL-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.64
Rot. Bonds3

About N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide

N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (PubChem CID 118762055) has the molecular formula C16H19FN4O3S and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
PubChem CID118762055
Molecular FormulaC16H19FN4O3S
Molecular Weight366.42 g/mol
Exact Mass366.12
IUPAC NameN-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
SMILESCc1cnn(Cc2cccc(F)c2)c1NC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C16H19FN4O3S/c1-12-10-18-21(11-13-3-2-4-14(17)9-13)15(12)19-16(22)20-5-7-25(23,24)8-6-20/h2-4,9-10H,5-8,11H2,1H3,(H,19,22)
InChIKeyMJVMGUINSZGWEL-UHFFFAOYSA-N
XLogP1.64
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide (CID 118762055) is N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is Cc1cnn(Cc2cccc(F)c2)c1NC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
The InChIKey is MJVMGUINSZGWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3S/c1-12-10-18-21(11-13-3-2-4-14(17)9-13)15(12)19-16(22)20-5-7-25(23,24)8-6-20/h2-4,9-10H,5-8,11H2,1H3,(H,19,22).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide?
N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide has a molecular weight of 366.42 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]-4-methylpyrazol-5-yl]-1,1-dioxo-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 118762055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).