4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide

C20H25N5OS2 — CID 10669552

IUPAC4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide
SMILESNc1cscc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H25N5OS2/c21-17-14-27-13-16(17)20(26)22-7-3-4-8-24-9-11-25(12-10-24)19-15-5-1-2-6-18(15)28-23-19/h1-2,5-6,13-14H,3-4,7-12,21H2,(H,22,26)
InChIKeyANZGKDRXGOPIJA-UHFFFAOYSA-N
MW415.59 g/mol
LogP3.27
Rot. Bonds7

About 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide

4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide (PubChem CID 10669552) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide
PubChem CID10669552
Molecular FormulaC20H25N5OS2
Molecular Weight415.59 g/mol
Exact Mass415.15
IUPAC Name4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide
SMILESNc1cscc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H25N5OS2/c21-17-14-27-13-16(17)20(26)22-7-3-4-8-24-9-11-25(12-10-24)19-15-5-1-2-6-18(15)28-23-19/h1-2,5-6,13-14H,3-4,7-12,21H2,(H,22,26)
InChIKeyANZGKDRXGOPIJA-UHFFFAOYSA-N
XLogP3.27
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide?
The IUPAC name of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide (CID 10669552) is 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide?
The canonical SMILES for 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide is Nc1cscc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide?
The InChIKey is ANZGKDRXGOPIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS2/c21-17-14-27-13-16(17)20(26)22-7-3-4-8-24-9-11-25(12-10-24)19-15-5-1-2-6-18(15)28-23-19/h1-2,5-6,13-14H,3-4,7-12,21H2,(H,22,26).
What are the key properties of 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide?
4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide has a molecular weight of 415.59 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-3-carboxamide is sourced from PubChem (CID 10669552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).