N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide

C21H21N5OS2 — CID 10025331

IUPACN-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
SMILESO=C(NCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIInChI=1S/C21H21N5OS2/c27-21(19-15-5-1-3-7-17(15)28-23-19)22-9-10-25-11-13-26(14-12-25)20-16-6-2-4-8-18(16)29-24-20/h1-8H,9-14H2,(H,22,27)
InChIKeyRDWHXTXGJUIKOG-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.46
Rot. Bonds5

About N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide

N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 10025331) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
PubChem CID10025331
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC NameN-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
SMILESO=C(NCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIInChI=1S/C21H21N5OS2/c27-21(19-15-5-1-3-7-17(15)28-23-19)22-9-10-25-11-13-26(14-12-25)20-16-6-2-4-8-18(16)29-24-20/h1-8H,9-14H2,(H,22,27)
InChIKeyRDWHXTXGJUIKOG-UHFFFAOYSA-N
XLogP3.46
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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1192U90
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N-[4-{4-(1,2-benzisothiazol-3-yl)-1-piperazinyl}butyl]phthalimide
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3-Amino-benzo[b]thiophene-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
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2-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14096630
2-[6-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-hexyl]-isoindole-1,3-dione
CID 44286416
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluorobenzamide;hydrochloride
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2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride
CID 45263972
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
CID 72700476
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
CID 72700557
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]thiophene-2-carboxamide
CID 86342192

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide (CID 10025331) is N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide is O=C(NCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12.
What is the InChIKey of N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is RDWHXTXGJUIKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c27-21(19-15-5-1-3-7-17(15)28-23-19)22-9-10-25-11-13-26(14-12-25)20-16-6-2-4-8-18(16)29-24-20/h1-8H,9-14H2,(H,22,27).
What are the key properties of N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide?
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 10025331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).