(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C16H17ClFN3O3S2 — CID 135316654

IUPAC(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1csc([C@H]2C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)c1
InChIInChI=1S/C16H17ClFN3O3S2/c1-9-5-15(25-8-9)13-7-14(21(2)26(23,24)20-13)16(22)19-10-3-4-12(18)11(17)6-10/h3-6,8,13-14,20H,7H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyBYYSTXLGPZVWOX-KGLIPLIRSA-N
MW417.92 g/mol
LogP3.07
Rot. Bonds3

About (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135316654) has the molecular formula C16H17ClFN3O3S2 and a molecular weight of 417.92 g/mol. Its IUPAC name is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135316654
Molecular FormulaC16H17ClFN3O3S2
Molecular Weight417.92 g/mol
Exact Mass417.04
IUPAC Name(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCc1csc([C@H]2C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)c1
InChIInChI=1S/C16H17ClFN3O3S2/c1-9-5-15(25-8-9)13-7-14(21(2)26(23,24)20-13)16(22)19-10-3-4-12(18)11(17)6-10/h3-6,8,13-14,20H,7H2,1-2H3,(H,19,22)/t13-,14+/m1/s1
InChIKeyBYYSTXLGPZVWOX-KGLIPLIRSA-N
XLogP3.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1s)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
CID 11454249
(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1r)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
CID 11178928
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[4-[1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxopyrrolidin-3-yl]ethenesulfonamide
CID 46226325
[(1S)-1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]ethyl]-dimethylazanium
CID 72199475
N-(5-chloro-2-methylphenyl)-2-phenyl-2-[(thien-2-ylsulfonyl)amino]acetamide
CID 15945109
3-Amino-N-[(R)-1-(4-chloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-propionamide
CID 9915636
(S)-2-(5-chlorothiophen-2-yl)-N-(1-(2-fluoro-4-(prop-1-en-2-yl)phenyl)-2-oxopyrrolidin-3-yl)ethenesulfonamide
CID 46226298
2-Amino-N-[(R)-1-(4-chloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-acetamide
CID 11296732
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
CID 44395535
2-amino-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-methylpentanamide
CID 44395615
2-Amino-N-[(R)-1-(4-chloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-2-methyl-propionamide
CID 44395647
N-[(R)-1-(4-Chloro-benzyl)-2-oxo-2-(4-{2-[(2-thiophen-2-yl-ethylamino)-methyl]-phenyl}-piperazin-1-yl)-ethyl]-2-dimethylamino-acetamide
CID 44395654

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 135316654) is (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1csc([C@H]2C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)N(C)S(=O)(=O)N2)c1.
What is the InChIKey of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is BYYSTXLGPZVWOX-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17ClFN3O3S2/c1-9-5-15(25-8-9)13-7-14(21(2)26(23,24)20-13)16(22)19-10-3-4-12(18)11(17)6-10/h3-6,8,13-14,20H,7H2,1-2H3,(H,19,22)/t13-,14+/m1/s1.
What are the key properties of (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-(4-methylthiophen-2-yl)-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135316654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).