N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide

C17H15N5O2S3 — CID 166555988

IUPACN-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide
SMILESNCc1ccc(Nc2nc3ccc(NS(=O)(=O)c4cccs4)cc3s2)nc1
InChIInChI=1S/C17H15N5O2S3/c18-9-11-3-6-15(19-10-11)21-17-20-13-5-4-12(8-14(13)26-17)22-27(23,24)16-2-1-7-25-16/h1-8,10,22H,9,18H2,(H,19,20,21)
InChIKeyFENAJHPOBSYQTE-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.76
Rot. Bonds6

About N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide

N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide (PubChem CID 166555988) has the molecular formula C17H15N5O2S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide
PubChem CID166555988
Molecular FormulaC17H15N5O2S3
Molecular Weight417.54 g/mol
Exact Mass417.04
IUPAC NameN-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide
SMILESNCc1ccc(Nc2nc3ccc(NS(=O)(=O)c4cccs4)cc3s2)nc1
InChIInChI=1S/C17H15N5O2S3/c18-9-11-3-6-15(19-10-11)21-17-20-13-5-4-12(8-14(13)26-17)22-27(23,24)16-2-1-7-25-16/h1-8,10,22H,9,18H2,(H,19,20,21)
InChIKeyFENAJHPOBSYQTE-UHFFFAOYSA-N
XLogP3.76
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide with MolForge

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Related Compounds

N-(2-aminoquinazolin-6-yl)thiophene-2-sulfonamide;hydrochloride
CID 155537094
N-[6-(3,5-dimethylanilino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113017131
N-[6-(3-chloro-4-fluoroanilino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113019023
N-[6-(3-chloro-4-methylanilino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113018953
N-[6-(methylamino)-3-pyridinyl]thiophene-2-sulfonamide
CID 115268517
N-[6-(3-fluoroanilino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113021347
5-(2-aminoethyl)-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 166555676
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25037242
N-[5-[(4-methoxyphenyl)methylamino]-2-pyridinyl]thiophene-2-sulfonamide
CID 113027468
N-[6-(3,4-dimethoxyanilino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113020133
N-[6-(3-methoxyanilino)-3-pyridinyl]thiophene-2-sulfonamide
CID 113019463
N-[5-(4-chloroanilino)-2-pyridinyl]thiophene-2-sulfonamide
CID 113033430

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide (CID 166555988) is N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide is NCc1ccc(Nc2nc3ccc(NS(=O)(=O)c4cccs4)cc3s2)nc1.
What is the InChIKey of N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide?
The InChIKey is FENAJHPOBSYQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S3/c18-9-11-3-6-15(19-10-11)21-17-20-13-5-4-12(8-14(13)26-17)22-27(23,24)16-2-1-7-25-16/h1-8,10,22H,9,18H2,(H,19,20,21).
What are the key properties of N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide?
N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide has a molecular weight of 417.54 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 166555988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).