2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide

C26H21N3O3S — CID 139662270

IUPAC2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide
SMILESCc1ccoc1CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ncccc32)cc1
InChIInChI=1S/C26H21N3O3S/c1-17-12-14-32-22(17)15-24(30)28-20-10-8-18(9-11-20)26(31)29-16-19-5-2-3-7-23(19)33-25-21(29)6-4-13-27-25/h2-14H,15-16H2,1H3,(H,28,30)
InChIKeyJWVQCSTZSHIRBL-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.48
Rot. Bonds4

About 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide

2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide (PubChem CID 139662270) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide
PubChem CID139662270
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide
SMILESCc1ccoc1CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ncccc32)cc1
InChIInChI=1S/C26H21N3O3S/c1-17-12-14-32-22(17)15-24(30)28-20-10-8-18(9-11-20)26(31)29-16-19-5-2-3-7-23(19)33-25-21(29)6-4-13-27-25/h2-14H,15-16H2,1H3,(H,28,30)
InChIKeyJWVQCSTZSHIRBL-UHFFFAOYSA-N
XLogP5.48
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]benzamide
CID 86751686
N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
CID 67623973
N-(4-fluorophenyl)-6H-pyrido[2,3-b][1,4]benzothiazepine-5-carboxamide
CID 20886219
2-[2-(dimethylamino)-3-pyridinyl]-N-[4-(4-thia-9,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-9-carbonyl)phenyl]acetamide
CID 139785579
N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
CID 70344794
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide
CID 70344744
N-[3-chloro-4-(2-methyl-4,5-dihydro-[1,3]thiazolo[5,4-d][1]benzazepine-6-carbonyl)phenyl]-2-(3-methylfuran-2-yl)acetamide
CID 139662254
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylfuran-3-carboxamide
CID 22099746
N-[4-(5H-pyrido[2,3-b][1,5]benzoxazepine-6-carbonyl)phenyl]-2-thiophen-3-ylbenzamide
CID 22099547
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide?
The IUPAC name of 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide (CID 139662270) is 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide is Cc1ccoc1CC(=O)Nc1ccc(C(=O)N2Cc3ccccc3Sc3ncccc32)cc1.
What is the InChIKey of 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide?
The InChIKey is JWVQCSTZSHIRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-17-12-14-32-22(17)15-24(30)28-20-10-8-18(9-11-20)26(31)29-16-19-5-2-3-7-23(19)33-25-21(29)6-4-13-27-25/h2-14H,15-16H2,1H3,(H,28,30).
What are the key properties of 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide?
2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylfuran-2-yl)-N-[4-(6H-pyrido[2,3-b][1,4]benzothiazepine-5-carbonyl)phenyl]acetamide is sourced from PubChem (CID 139662270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).