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

C25H29N7O3S3 — CID 166555271

IUPAC5-(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
SMILESO=C(Nc1nc2ccc(NS(=O)(=O)c3cccs3)cc2s1)c1cc2n(n1)CCCN(CC1CCNCC1)C2
InChIInChI=1S/C25H29N7O3S3/c33-24(21-14-19-16-31(10-2-11-32(19)29-21)15-17-6-8-26-9-7-17)28-25-27-20-5-4-18(13-22(20)37-25)30-38(34,35)23-3-1-12-36-23/h1,3-5,12-14,17,26,30H,2,6-11,15-16H2,(H,27,28,33)
InChIKeyXWPGWIJKCWTGLR-UHFFFAOYSA-N
MW571.75 g/mol
LogP3.81
Rot. Bonds7

About 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

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 (PubChem CID 166555271) has the molecular formula C25H29N7O3S3 and a molecular weight of 571.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID166555271
Molecular FormulaC25H29N7O3S3
Molecular Weight571.75 g/mol
Exact Mass571.15
IUPAC Name5-(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
SMILESO=C(Nc1nc2ccc(NS(=O)(=O)c3cccs3)cc2s1)c1cc2n(n1)CCCN(CC1CCNCC1)C2
InChIInChI=1S/C25H29N7O3S3/c33-24(21-14-19-16-31(10-2-11-32(19)29-21)15-17-6-8-26-9-7-17)28-25-27-20-5-4-18(13-22(20)37-25)30-38(34,35)23-3-1-12-36-23/h1,3-5,12-14,17,26,30H,2,6-11,15-16H2,(H,27,28,33)
InChIKeyXWPGWIJKCWTGLR-UHFFFAOYSA-N
XLogP3.81
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.75
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 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
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
1-[2-(8-oxooctanoylamino)ethyl]-N-[6-(thiophen-2-ylsulfonylamino)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 167271440
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
N-(6-acetamido-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16826295
N-(6-methyl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 3242369
N-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 16830572
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-2-carboxamide
CID 16825969
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 15994155
N-[2-[[5-(aminomethyl)-2-pyridinyl]amino]-1,3-benzothiazol-6-yl]thiophene-2-sulfonamide
CID 166555988
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25037242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1nc2ccc(NS(=O)(=O)c3cccs3)cc2s1)c1cc2n(n1)CCCN(CC1CCNCC1)C2.
What is the InChIKey of 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?
The InChIKey is XWPGWIJKCWTGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S3/c33-24(21-14-19-16-31(10-2-11-32(19)29-21)15-17-6-8-26-9-7-17)28-25-27-20-5-4-18(13-22(20)37-25)30-38(34,35)23-3-1-12-36-23/h1,3-5,12-14,17,26,30H,2,6-11,15-16H2,(H,27,28,33).
What are the key properties of 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?
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 has a molecular weight of 571.75 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166555271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).