N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C22H32N4O3S — CID 3242077

IUPACN-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIInChI=1S/C22H32N4O3S/c27-20(23-8-5-11-25-9-3-1-2-4-10-25)17-6-7-19-18(16-17)24-21(28)22(30-19)26-12-14-29-15-13-26/h6-7,16,22H,1-5,8-15H2,(H,23,27)(H,24,28)
InChIKeyDNEQSWPVLQJHOO-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.38
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 3242077) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID3242077
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCCN1CCCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2
InChIInChI=1S/C22H32N4O3S/c27-20(23-8-5-11-25-9-3-1-2-4-10-25)17-6-7-19-18(16-17)24-21(28)22(30-19)26-12-14-29-15-13-26/h6-7,16,22H,1-5,8-15H2,(H,23,27)(H,24,28)
InChIKeyDNEQSWPVLQJHOO-UHFFFAOYSA-N
XLogP2.38
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(piperidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 677722
4-[(4-methylphenyl)methyl]-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 3235672
Ethyl 4-[(4-methyl-2,3-dihydro-1,4-benzothiazine-6-carbonyl)amino]piperidine-1-carboxylate
CID 3236020
N-{3-[butyl(methyl)amino]propyl}-2-morpholin-4-yl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3237214
4-(2-methylbenzyl)-6-(morpholin-4-ylcarbonyl)-2H-1,4-benzothiazin-3(4H)-one
CID 3237423
4-benzyl-N-(2-morpholin-4-ylethyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3238009
4-ethyl-N-(3-morpholin-4-ylpropyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3238636
N-cyclohexyl-4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3239253
2-morpholin-4-yl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3240039
10-(3-fluorobenzyl)-N-(2-morpholin-4-ylethyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 3453057
10-(4-Methylbenzyl)-N-[3-(4-morpholinyl)propyl]-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 4062524
10-(4-Methylbenzyl)-N-[2-(4-morpholinyl)ethyl]-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 4062530

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 3242077) is N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is O=C(NCCCN1CCCCCC1)c1ccc2c(c1)NC(=O)C(N1CCOCC1)S2.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is DNEQSWPVLQJHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c27-20(23-8-5-11-25-9-3-1-2-4-10-25)17-6-7-19-18(16-17)24-21(28)22(30-19)26-12-14-29-15-13-26/h6-7,16,22H,1-5,8-15H2,(H,23,27)(H,24,28).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3242077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).