2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen

C17H25N5OS — CID 164571877

IUPAC2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen
SMILES[H]/N=c1\sc2cc(C(=O)NCCCN3CCCCC3)ccc2n1N=C.[H][H]
InChIInChI=1S/C17H23N5OS.H2/c1-19-22-14-7-6-13(12-15(14)24-17(22)18)16(23)20-8-5-11-21-9-3-2-4-10-21;/h6-7,12,18H,1-5,8-11H2,(H,20,23);1H/b18-17-;
InChIKeyXUALTMBTUROZQJ-YBFBCAGJSA-N
MW347.49 g/mol
LogP2.50
Rot. Bonds6

About 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen

2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen (PubChem CID 164571877) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen
PubChem CID164571877
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Name2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen
SMILES[H]/N=c1\sc2cc(C(=O)NCCCN3CCCCC3)ccc2n1N=C.[H][H]
InChIInChI=1S/C17H23N5OS.H2/c1-19-22-14-7-6-13(12-15(14)24-17(22)18)16(23)20-8-5-11-21-9-3-2-4-10-21;/h6-7,12,18H,1-5,8-11H2,(H,20,23);1H/b18-17-;
InChIKeyXUALTMBTUROZQJ-YBFBCAGJSA-N
XLogP2.50
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571983
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571912
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
4-amino-3-fluoro-N-(3-piperidin-1-ylpropyl)benzamide
CID 62682209
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine
CID 164571932
2-(3-methylphenyl)-N-(3-pyrrolidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571699
N-(3-piperidin-1-ylpropyl)-4-pyrrol-1-ylbenzamide
CID 11630984
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452
(2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide
CID 58538865
3,5-dibromo-N-(3-piperidin-1-ylpropyl)benzamide
CID 107980133

Frequently Asked Questions

What is the IUPAC name of 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen?
The IUPAC name of 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen (CID 164571877) is 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen.
What is the SMILES notation for 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen?
The canonical SMILES for 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen is [H]/N=c1\sc2cc(C(=O)NCCCN3CCCCC3)ccc2n1N=C.[H][H].
What is the InChIKey of 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen?
The InChIKey is XUALTMBTUROZQJ-YBFBCAGJSA-N. The full InChI is InChI=1S/C17H23N5OS.H2/c1-19-22-14-7-6-13(12-15(14)24-17(22)18)16(23)20-8-5-11-21-9-3-2-4-10-21;/h6-7,12,18H,1-5,8-11H2,(H,20,23);1H/b18-17-;.
What are the key properties of 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen?
2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen has a molecular weight of 347.49 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 164571877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).