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

C23H18FN5O3S2 — CID 139430753

IUPACN-[[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
SMILESN#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)C3CCCN3S4=O)s2)c(F)c1
InChIInChI=1S/C23H18FN5O3S2/c24-17-8-13(10-25)3-5-16(17)23-27-12-15(33-23)11-26-21(30)14-4-6-20-18(9-14)28-22(31)19-2-1-7-29(19)34(20)32/h3-6,8-9,12,19H,1-2,7,11H2,(H,26,30)(H,28,31)
InChIKeyIATSYTSQEAOAJQ-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.19
Rot. Bonds4

About 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

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 (PubChem CID 139430753) has the molecular formula C23H18FN5O3S2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID139430753
Molecular FormulaC23H18FN5O3S2
Molecular Weight495.56 g/mol
Exact Mass495.08
IUPAC NameN-[[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
SMILESN#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)C3CCCN3S4=O)s2)c(F)c1
InChIInChI=1S/C23H18FN5O3S2/c24-17-8-13(10-25)3-5-16(17)23-27-12-15(33-23)11-26-21(30)14-4-6-20-18(9-14)28-22(31)19-2-1-7-29(19)34(20)32/h3-6,8-9,12,19H,1-2,7,11H2,(H,26,30)(H,28,31)
InChIKeyIATSYTSQEAOAJQ-UHFFFAOYSA-N
XLogP3.19
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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]-4,10,10-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]-6,12,12-trioxo-5,6a,7,8,9,10-hexahydropyrido[1,2-b][1,2,5]benzothiadiazepine-3-carboxamide
CID 142306350
(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
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-(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-(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-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
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
lithium;4-[5-(aminomethyl)-1,3-thiazol-2-yl]-3-fluorobenzonitrile;5-bromo-1,3-dihydroinden-2-one;6-bromospiro[1H-indene-3,1'-cyclohexane]-2-one;N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxamide;1,5-dibromopentane;hexa-1,3,5-triyne;methane;methyl 2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylate;2-oxospiro[3H-indene-1,1'-cyclohexane]-5-carboxylic acid;hydroxide
CID 158362384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)C3CCCN3S4=O)s2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is IATSYTSQEAOAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3S2/c24-17-8-13(10-25)3-5-16(17)23-27-12-15(33-23)11-26-21(30)14-4-6-20-18(9-14)28-22(31)19-2-1-7-29(19)34(20)32/h3-6,8-9,12,19H,1-2,7,11H2,(H,26,30)(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 495.56 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139430753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).