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

C19H19ClFN5OS2 — CID 146619577

IUPACN-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1SNC(c2cc(-c3cn(C)cn3)cs2)CC1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN5OS2/c1-25-8-16(22-10-25)11-5-18(28-9-11)15-7-17(26(2)29-24-15)19(27)23-12-3-4-14(21)13(20)6-12/h3-6,8-10,15,17,24H,7H2,1-2H3,(H,23,27)
InChIKeyPLZCSAGQARQHRF-UHFFFAOYSA-N
MW451.98 g/mol
LogP4.48
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 146619577) has the molecular formula C19H19ClFN5OS2 and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
PubChem CID146619577
Molecular FormulaC19H19ClFN5OS2
Molecular Weight451.98 g/mol
Exact Mass451.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1SNC(c2cc(-c3cn(C)cn3)cs2)CC1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H19ClFN5OS2/c1-25-8-16(22-10-25)11-5-18(28-9-11)15-7-17(26(2)29-24-15)19(27)23-12-3-4-14(21)13(20)6-12/h3-6,8-10,15,17,24H,7H2,1-2H3,(H,23,27)
InChIKeyPLZCSAGQARQHRF-UHFFFAOYSA-N
XLogP4.48
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide (CID 146619577) is N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is CN1SNC(c2cc(-c3cn(C)cn3)cs2)CC1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is PLZCSAGQARQHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5OS2/c1-25-8-16(22-10-25)11-5-18(28-9-11)15-7-17(26(2)29-24-15)19(27)23-12-3-4-14(21)13(20)6-12/h3-6,8-10,15,17,24H,7H2,1-2H3,(H,23,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-(1-methylimidazol-4-yl)thiophen-2-yl]-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 146619577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).