2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide

C25H30N4O2S — CID 164874834

IUPAC2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)(C)N1CCN(c2nc3ccc(C(=O)N[C@H]4CCOc5ccccc54)cc3s2)CC1
InChIInChI=1S/C25H30N4O2S/c1-25(2,3)29-13-11-28(12-14-29)24-27-20-9-8-17(16-22(20)32-24)23(30)26-19-10-15-31-21-7-5-4-6-18(19)21/h4-9,16,19H,10-15H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyHIRXMYHLSNELGA-IBGZPJMESA-N
MW450.61 g/mol
LogP4.47
Rot. Bonds3

About 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide

2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 164874834) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID164874834
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)(C)N1CCN(c2nc3ccc(C(=O)N[C@H]4CCOc5ccccc54)cc3s2)CC1
InChIInChI=1S/C25H30N4O2S/c1-25(2,3)29-13-11-28(12-14-29)24-27-20-9-8-17(16-22(20)32-24)23(30)26-19-10-15-31-21-7-5-4-6-18(19)21/h4-9,16,19H,10-15H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyHIRXMYHLSNELGA-IBGZPJMESA-N
XLogP4.47
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-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

Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 174201478
N-(3,4-dihydro-2H-chromen-4-yl)-2-piperazin-1-yl-1,3-benzothiazole-6-carboxamide
CID 171466726
2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164875010
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide
CID 174199219
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyridin-4-yl-1,3-benzothiazole-6-carboxamide
CID 164874875
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide
CID 164875095
2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164874924
tert-butyl 4-[5-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-1,3-benzoxazol-2-yl]piperazine-1-carboxylate
CID 170948195
N-(4-cyano-2,3-dihydro-1H-inden-1-yl)-2-piperazin-1-yl-1,3-benzothiazole-6-carboxamide
CID 174203775
N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydroxybenzamide
CID 103955438
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide
CID 170948274
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide (CID 164874834) is 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide is CC(C)(C)N1CCN(c2nc3ccc(C(=O)N[C@H]4CCOc5ccccc54)cc3s2)CC1.
What is the InChIKey of 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is HIRXMYHLSNELGA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-25(2,3)29-13-11-28(12-14-29)24-27-20-9-8-17(16-22(20)32-24)23(30)26-19-10-15-31-21-7-5-4-6-18(19)21/h4-9,16,19H,10-15H2,1-3H3,(H,26,30)/t19-/m0/s1.
What are the key properties of 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide?
2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164874834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).