N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide

C19H20N4O2S — CID 45138045

IUPACN-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1ccccc1NC(=O)CCCCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H20N4O2S/c20-14-5-1-2-6-15(14)23-18(24)7-3-4-10-21-19(25)13-8-9-16-17(11-13)26-12-22-16/h1-2,5-6,8-9,11-12H,3-4,7,10,20H2,(H,21,25)(H,23,24)
InChIKeyHXSBLJGXJSLVSL-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.42
Rot. Bonds7

About N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide

N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 45138045) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide
PubChem CID45138045
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1ccccc1NC(=O)CCCCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C19H20N4O2S/c20-14-5-1-2-6-15(14)23-18(24)7-3-4-10-21-19(25)13-8-9-16-17(11-13)26-12-22-16/h1-2,5-6,8-9,11-12H,3-4,7,10,20H2,(H,21,25)(H,23,24)
InChIKeyHXSBLJGXJSLVSL-UHFFFAOYSA-N
XLogP3.42
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide (CID 45138045) is N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide is Nc1ccccc1NC(=O)CCCCNC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is HXSBLJGXJSLVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c20-14-5-1-2-6-15(14)23-18(24)7-3-4-10-21-19(25)13-8-9-16-17(11-13)26-12-22-16/h1-2,5-6,8-9,11-12H,3-4,7,10,20H2,(H,21,25)(H,23,24).
What are the key properties of N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide?
N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 45138045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).