(6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide

C24H20FN5O4S2 — CID 139430760

IUPAC(6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
SMILESN#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCCN3S4(=O)=O)s2)c(F)c1
InChIInChI=1S/C24H20FN5O4S2/c25-18-9-14(11-26)4-6-17(18)24-28-13-16(35-24)12-27-22(31)15-5-7-21-19(10-15)29-23(32)20-3-1-2-8-30(20)36(21,33)34/h4-7,9-10,13,20H,1-3,8,12H2,(H,27,31)(H,29,32)/t20-/m0/s1
InChIKeyBAZZHBFGCMABIY-FQEVSTJZSA-N
MW525.59 g/mol
LogP3.25
Rot. Bonds4

About (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide

(6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide (PubChem CID 139430760) has the molecular formula C24H20FN5O4S2 and a molecular weight of 525.59 g/mol. Its IUPAC name is (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide.

Molecular Properties

Compound Name(6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
PubChem CID139430760
Molecular FormulaC24H20FN5O4S2
Molecular Weight525.59 g/mol
Exact Mass525.09
IUPAC Name(6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
SMILESN#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCCN3S4(=O)=O)s2)c(F)c1
InChIInChI=1S/C24H20FN5O4S2/c25-18-9-14(11-26)4-6-17(18)24-28-13-16(35-24)12-27-22(31)15-5-7-21-19(10-15)29-23(32)20-3-1-2-8-30(20)36(21,33)34/h4-7,9-10,13,20H,1-3,8,12H2,(H,27,31)(H,29,32)/t20-/m0/s1
InChIKeyBAZZHBFGCMABIY-FQEVSTJZSA-N
XLogP3.25
TPSA132.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide with MolForge

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Related Compounds

(6aR)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
CID 142306350
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10,10-trioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 134358001
(6aR)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
CID 134357846
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-4,10-dioxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 139430753
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2,3-dimethyl-4-oxo-5H-1,5-benzoxazepine-7-carboxamide
CID 139430720
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719923
N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394132
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-10-fluoro-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394244
N-[[2-[4-[[(2R)-1-chloropyrrolidin-2-yl]methoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719600
6,11,11-trioxo-N-[[2-[4-(2-pyrrolidin-2-ylethoxy)phenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 135323639
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 126719199
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277615

Frequently Asked Questions

What is the IUPAC name of (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide?
The IUPAC name of (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide (CID 139430760) is (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide.
What is the SMILES notation for (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide?
The canonical SMILES for (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide is N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)[C@@H]3CCCCN3S4(=O)=O)s2)c(F)c1.
What is the InChIKey of (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide?
The InChIKey is BAZZHBFGCMABIY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H20FN5O4S2/c25-18-9-14(11-26)4-6-17(18)24-28-13-16(35-24)12-27-22(31)15-5-7-21-19(10-15)29-23(32)20-3-1-2-8-30(20)36(21,33)34/h4-7,9-10,13,20H,1-3,8,12H2,(H,27,31)(H,29,32)/t20-/m0/s1.
What are the key properties of (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide?
(6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide is sourced from PubChem (CID 139430760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).