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

C21H23N7O3S3 — CID 166555676

IUPAC5-(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
SMILESNCCN1CCCn2nc(C(=O)Nc3nc4ccc(NS(=O)(=O)c5cccs5)cc4s3)cc2C1
InChIInChI=1S/C21H23N7O3S3/c22-6-9-27-7-2-8-28-15(13-27)12-17(25-28)20(29)24-21-23-16-5-4-14(11-18(16)33-21)26-34(30,31)19-3-1-10-32-19/h1,3-5,10-12,26H,2,6-9,13,22H2,(H,23,24,29)
InChIKeyAMOYIBPBZFPEEN-UHFFFAOYSA-N
MW517.66 g/mol
LogP2.77
Rot. Bonds7

About 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

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 (PubChem CID 166555676) has the molecular formula C21H23N7O3S3 and a molecular weight of 517.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID166555676
Molecular FormulaC21H23N7O3S3
Molecular Weight517.66 g/mol
Exact Mass517.10
IUPAC Name5-(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
SMILESNCCN1CCCn2nc(C(=O)Nc3nc4ccc(NS(=O)(=O)c5cccs5)cc4s3)cc2C1
InChIInChI=1S/C21H23N7O3S3/c22-6-9-27-7-2-8-28-15(13-27)12-17(25-28)20(29)24-21-23-16-5-4-14(11-18(16)33-21)26-34(30,31)19-3-1-10-32-19/h1,3-5,10-12,26H,2,6-9,13,22H2,(H,23,24,29)
InChIKeyAMOYIBPBZFPEEN-UHFFFAOYSA-N
XLogP2.77
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-amino-N-[6-(thiophen-2-ylsulfanylamino)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 166554818
1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 167271440
N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide
CID 166555988
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826295
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25037242
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 15994155
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCN1CCCn2nc(C(=O)Nc3nc4ccc(NS(=O)(=O)c5cccs5)cc4s3)cc2C1.
What is the InChIKey of 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?
The InChIKey is AMOYIBPBZFPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S3/c22-6-9-27-7-2-8-28-15(13-27)12-17(25-28)20(29)24-21-23-16-5-4-14(11-18(16)33-21)26-34(30,31)19-3-1-10-32-19/h1,3-5,10-12,26H,2,6-9,13,22H2,(H,23,24,29).
What are the key properties of 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?
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 has a molecular weight of 517.66 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166555676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).