N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide

C18H17ClFN5O2S2 — CID 156570390

IUPACN-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCn1cc(-c2ccc(C3CC(C(=O)Nc4ccc(F)c(Cl)c4)NS(=O)N3)s2)cn1
InChIInChI=1S/C18H17ClFN5O2S2/c1-25-9-10(8-21-25)16-4-5-17(28-16)14-7-15(24-29(27)23-14)18(26)22-11-2-3-13(20)12(19)6-11/h2-6,8-9,14-15,23-24H,7H2,1H3,(H,22,26)
InChIKeySYXKDLGRNLGQKZ-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.15
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 156570390) has the molecular formula C18H17ClFN5O2S2 and a molecular weight of 453.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID156570390
Molecular FormulaC18H17ClFN5O2S2
Molecular Weight453.95 g/mol
Exact Mass453.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCn1cc(-c2ccc(C3CC(C(=O)Nc4ccc(F)c(Cl)c4)NS(=O)N3)s2)cn1
InChIInChI=1S/C18H17ClFN5O2S2/c1-25-9-10(8-21-25)16-4-5-17(28-16)14-7-15(24-29(27)23-14)18(26)22-11-2-3-13(20)12(19)6-11/h2-6,8-9,14-15,23-24H,7H2,1H3,(H,22,26)
InChIKeySYXKDLGRNLGQKZ-UHFFFAOYSA-N
XLogP3.15
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-[5-(1-propan-2-ylpyrazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 135317221
N-(3-chloro-4-fluorophenyl)-5-(5-fluorothiophen-2-yl)-2-methyl-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420083
(3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317441
(3R,5S)-N-(3-chloro-4-fluorophenyl)-3,4,5-trideuterio-1,1-dioxo-2-(trideuteriomethyl)-5-[5-[1-(trideuteriomethyl)pyrazol-4-yl]thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 135316440
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
CID 156758365
(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317161
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 161341708
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316998
N-(3-chloro-4-fluorophenyl)-5-[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135318405
(3S,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420052
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317126
N-(3-chloro-4-fluorophenyl)-1-oxo-2-prop-2-enyl-5-(5-pyridin-2-ylthiophen-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 156570129

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide (CID 156570390) is N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide is Cn1cc(-c2ccc(C3CC(C(=O)Nc4ccc(F)c(Cl)c4)NS(=O)N3)s2)cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is SYXKDLGRNLGQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S2/c1-25-9-10(8-21-25)16-4-5-17(28-16)14-7-15(24-29(27)23-14)18(26)22-11-2-3-13(20)12(19)6-11/h2-6,8-9,14-15,23-24H,7H2,1H3,(H,22,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 453.95 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1-oxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 156570390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).