2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H32N6O2S — CID 53188188

IUPAC2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCCn1cc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c(C)n1
InChIInChI=1S/C22H32N6O2S/c1-4-7-28-14-18(15(2)25-28)13-23-21(30)17-5-6-19-20(12-17)31-22(24-19)27-10-8-26(9-11-27)16(3)29/h14,17H,4-13H2,1-3H3,(H,23,30)
InChIKeyBCWLFXSFCUVECQ-UHFFFAOYSA-N
MW444.61 g/mol
LogP2.15
Rot. Bonds6

About 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188188) has the molecular formula C22H32N6O2S and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188188
Molecular FormulaC22H32N6O2S
Molecular Weight444.61 g/mol
Exact Mass444.23
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCCn1cc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c(C)n1
InChIInChI=1S/C22H32N6O2S/c1-4-7-28-14-18(15(2)25-28)13-23-21(30)17-5-6-19-20(12-17)31-22(24-19)27-10-8-26(9-11-27)16(3)29/h14,17H,4-13H2,1-3H3,(H,23,30)
InChIKeyBCWLFXSFCUVECQ-UHFFFAOYSA-N
XLogP2.15
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188188) is 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CCCn1cc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c(C)n1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is BCWLFXSFCUVECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2S/c1-4-7-28-14-18(15(2)25-28)13-23-21(30)17-5-6-19-20(12-17)31-22(24-19)27-10-8-26(9-11-27)16(3)29/h14,17H,4-13H2,1-3H3,(H,23,30).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 444.61 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).