5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide

C18H19Cl2N3O2S2 — CID 126633662

IUPAC5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C(N)=NC(c2sc(C(=O)NCc3ccc(Cl)cc3)cc2Cl)CS1=O
InChIInChI=1S/C18H19Cl2N3O2S2/c1-18(2)17(21)23-13(9-27(18)25)15-12(20)7-14(26-15)16(24)22-8-10-3-5-11(19)6-4-10/h3-7,13H,8-9H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyIEOOJXCAQIKYTK-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.92
Rot. Bonds4

About 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide

5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide (PubChem CID 126633662) has the molecular formula C18H19Cl2N3O2S2 and a molecular weight of 444.41 g/mol. Its IUPAC name is 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
PubChem CID126633662
Molecular FormulaC18H19Cl2N3O2S2
Molecular Weight444.41 g/mol
Exact Mass443.03
IUPAC Name5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C(N)=NC(c2sc(C(=O)NCc3ccc(Cl)cc3)cc2Cl)CS1=O
InChIInChI=1S/C18H19Cl2N3O2S2/c1-18(2)17(21)23-13(9-27(18)25)15-12(20)7-14(26-15)16(24)22-8-10-3-5-11(19)6-4-10/h3-7,13H,8-9H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyIEOOJXCAQIKYTK-UHFFFAOYSA-N
XLogP3.92
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide (CID 126633662) is 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide is CC1(C)C(N)=NC(c2sc(C(=O)NCc3ccc(Cl)cc3)cc2Cl)CS1=O.
What is the InChIKey of 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is IEOOJXCAQIKYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S2/c1-18(2)17(21)23-13(9-27(18)25)15-12(20)7-14(26-15)16(24)22-8-10-3-5-11(19)6-4-10/h3-7,13H,8-9H2,1-2H3,(H2,21,23)(H,22,24).
What are the key properties of 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide?
5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 126633662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).