N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C19H17N3O2S2 — CID 145277424

IUPACN-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1cc2c(cc1C(=O)NCC1=CNCS1)NC(=O)c1ccccc1S2
InChIInChI=1S/C19H17N3O2S2/c1-11-6-17-15(22-19(24)13-4-2-3-5-16(13)26-17)7-14(11)18(23)21-9-12-8-20-10-25-12/h2-8,20H,9-10H2,1H3,(H,21,23)(H,22,24)
InChIKeyCUUUWBFVYLIETI-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.58
Rot. Bonds3

About N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 145277424) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID145277424
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC NameN-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1cc2c(cc1C(=O)NCC1=CNCS1)NC(=O)c1ccccc1S2
InChIInChI=1S/C19H17N3O2S2/c1-11-6-17-15(22-19(24)13-4-2-3-5-16(13)26-17)7-14(11)18(23)21-9-12-8-20-10-25-12/h2-8,20H,9-10H2,1H3,(H,21,23)(H,22,24)
InChIKeyCUUUWBFVYLIETI-UHFFFAOYSA-N
XLogP3.58
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719349
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-(2,2-diethoxyethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4152424
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
3-[1-[(4-methoxyphenyl)methylamino]ethenyl]-5H-benzo[b][1,4]benzothiazepin-6-one
CID 144786147
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885137
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
4-methyl-6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373526
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 145277424) is N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1cc2c(cc1C(=O)NCC1=CNCS1)NC(=O)c1ccccc1S2.
What is the InChIKey of N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CUUUWBFVYLIETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-11-6-17-15(22-19(24)13-4-2-3-5-16(13)26-17)7-14(11)18(23)21-9-12-8-20-10-25-12/h2-8,20H,9-10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 3.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,3-thiazol-5-ylmethyl)-2-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 145277424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).