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

C20H25N5OS2 — CID 10341805

IUPAC3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide
SMILESNc1ccsc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H25N5OS2/c21-16-7-14-27-18(16)20(26)22-8-3-4-9-24-10-12-25(13-11-24)19-15-5-1-2-6-17(15)28-23-19/h1-2,5-7,14H,3-4,8-13,21H2,(H,22,26)
InChIKeyMKGAPJXMHJSSQN-UHFFFAOYSA-N
MW415.59 g/mol
LogP3.27
Rot. Bonds7

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

3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide (PubChem CID 10341805) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide
PubChem CID10341805
Molecular FormulaC20H25N5OS2
Molecular Weight415.59 g/mol
Exact Mass415.15
IUPAC Name3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide
SMILESNc1ccsc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C20H25N5OS2/c21-16-7-14-27-18(16)20(26)22-8-3-4-9-24-10-12-25(13-11-24)19-15-5-1-2-6-17(15)28-23-19/h1-2,5-7,14H,3-4,8-13,21H2,(H,22,26)
InChIKeyMKGAPJXMHJSSQN-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 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide (CID 10341805) is 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide is Nc1ccsc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide?
The InChIKey is MKGAPJXMHJSSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS2/c21-16-7-14-27-18(16)20(26)22-8-3-4-9-24-10-12-25(13-11-24)19-15-5-1-2-6-17(15)28-23-19/h1-2,5-7,14H,3-4,8-13,21H2,(H,22,26).
What are the key properties of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide?
3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-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 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide is sourced from PubChem (CID 10341805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).