5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide

C19H18N6OS3 — CID 166554818

IUPAC5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
SMILESNC1CCn2nc(C(=O)Nc3nc4ccc(NSc5cccs5)cc4s3)cc2C1
InChIInChI=1S/C19H18N6OS3/c20-11-5-6-25-13(8-11)10-15(23-25)18(26)22-19-21-14-4-3-12(9-16(14)28-19)24-29-17-2-1-7-27-17/h1-4,7,9-11,24H,5-6,8,20H2,(H,21,22,26)
InChIKeyQYFHFVDVVPHPAJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.20
Rot. Bonds5

About 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide

5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 166554818) has the molecular formula C19H18N6OS3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
PubChem CID166554818
Molecular FormulaC19H18N6OS3
Molecular Weight442.60 g/mol
Exact Mass442.07
IUPAC Name5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
SMILESNC1CCn2nc(C(=O)Nc3nc4ccc(NSc5cccs5)cc4s3)cc2C1
InChIInChI=1S/C19H18N6OS3/c20-11-5-6-25-13(8-11)10-15(23-25)18(26)22-19-21-14-4-3-12(9-16(14)28-19)24-29-17-2-1-7-27-17/h1-4,7,9-11,24H,5-6,8,20H2,(H,21,22,26)
InChIKeyQYFHFVDVVPHPAJ-UHFFFAOYSA-N
XLogP4.20
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Related Compounds

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
methane;5-[4-[2-[3-oxo-5-phenyl-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoyl]-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 166555872
5-(2-aminoethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carbaldehyde;2-N-methyl-6-N-thiophen-2-ylsulfanyl-1,3-benzothiazole-2,6-diamine
CID 166554531
5-(piperidin-4-ylmethyl)-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 166555271
5-[[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]methyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 166555661
tert-butyl N-[8-[2-[[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]octyl]carbamate
CID 166555439
N-[2-(naphthalene-2-carbonylamino)-1,3-benzothiazol-6-yl]naphthalene-2-carboxamide
CID 4025738
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615080
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826295
2-(4-aminopiperidin-1-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 79322232
N-[[2-(thiophene-2-carbonylcarbamothioylamino)-1,3-benzothiazol-6-yl]carbamothioyl]thiophene-2-carboxamide
CID 17273939
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide (CID 166554818) is 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide is NC1CCn2nc(C(=O)Nc3nc4ccc(NSc5cccs5)cc4s3)cc2C1.
What is the InChIKey of 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is QYFHFVDVVPHPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS3/c20-11-5-6-25-13(8-11)10-15(23-25)18(26)22-19-21-14-4-3-12(9-16(14)28-19)24-29-17-2-1-7-27-17/h1-4,7,9-11,24H,5-6,8,20H2,(H,21,22,26).
What are the key properties of 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide?
5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 166554818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).