N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide

C22H30N4O2S — CID 6624875

IUPACN-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide
SMILESCc1c(C(=O)NCCCN2CCCCCC2)oc2ccc3nc(N(C)C)sc3c12
InChIInChI=1S/C22H30N4O2S/c1-15-18-17(10-9-16-20(18)29-22(24-16)25(2)3)28-19(15)21(27)23-11-8-14-26-12-6-4-5-7-13-26/h9-10H,4-8,11-14H2,1-3H3,(H,23,27)
InChIKeyOXCMXTNGRMTDOE-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.41
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide

N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide (PubChem CID 6624875) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide
PubChem CID6624875
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide
SMILESCc1c(C(=O)NCCCN2CCCCCC2)oc2ccc3nc(N(C)C)sc3c12
InChIInChI=1S/C22H30N4O2S/c1-15-18-17(10-9-16-20(18)29-22(24-16)25(2)3)28-19(15)21(27)23-11-8-14-26-12-6-4-5-7-13-26/h9-10H,4-8,11-14H2,1-3H3,(H,23,27)
InChIKeyOXCMXTNGRMTDOE-UHFFFAOYSA-N
XLogP4.41
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxylic acid
CID 6624828
ethyl 2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxylate
CID 6624795
9-hydroxy-1-methyl-N-(3-piperidin-1-ylpropyl)spiro[8,9-dihydrofuro[3,2-f]chromene-7,1'-cyclohexane]-2-carboxamide
CID 20916497
4-(dimethylamino)-N-(4-piperidin-1-ylbutyl)benzamide
CID 110444431
5-chloro-N-(3-piperidin-1-ylpropyl)-1-benzofuran-2-carboxamide
CID 58945427
4-(dimethylamino)-5,7-dimethyl-N-(3-piperidin-1-ylpropyl)pyrido[2,3-d]pyrimidine-2-carboxamide
CID 53168150
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
3-(dimethylsulfamoyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020134
4-(diethylamino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 11638289
N-(3-pyrrolidin-1-ylpropyl)quinoline-2-carboxamide
CID 51110395
2-(4-methoxyphenyl)-4-methyl-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 30540770
6-(4-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 53035860

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide (CID 6624875) is N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide is Cc1c(C(=O)NCCCN2CCCCCC2)oc2ccc3nc(N(C)C)sc3c12.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide?
The InChIKey is OXCMXTNGRMTDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-15-18-17(10-9-16-20(18)29-22(24-16)25(2)3)28-19(15)21(27)23-11-8-14-26-12-6-4-5-7-13-26/h9-10H,4-8,11-14H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide?
N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-(dimethylamino)-8-methylfuro[2,3-g][1,3]benzothiazole-7-carboxamide is sourced from PubChem (CID 6624875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).