N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide

C15H18N2OS2 — CID 110442389

IUPACN-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCc1nc2c(s1)CCCC2)c1cccs1
InChIInChI=1S/C15H18N2OS2/c18-15(13-7-4-10-19-13)16-9-3-8-14-17-11-5-1-2-6-12(11)20-14/h4,7,10H,1-3,5-6,8-9H2,(H,16,18)
InChIKeyKRONZJZODHUETQ-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.45
Rot. Bonds5

About N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide

N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide (PubChem CID 110442389) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
PubChem CID110442389
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC NameN-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide
SMILESO=C(NCCCc1nc2c(s1)CCCC2)c1cccs1
InChIInChI=1S/C15H18N2OS2/c18-15(13-7-4-10-19-13)16-9-3-8-14-17-11-5-1-2-6-12(11)20-14/h4,7,10H,1-3,5-6,8-9H2,(H,16,18)
InChIKeyKRONZJZODHUETQ-UHFFFAOYSA-N
XLogP3.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119771916
2-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrazole-3-carboxamide
CID 136522684
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259910
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
(E)-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]but-2-enamide
CID 110459785
1-amino-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]cyclopentane-1-carboxamide
CID 119316792
5-oxo-5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propylamino]pentanoic acid
CID 110442636
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]furan-2-carboxamide
CID 110461158
2-benzoyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 51132681
2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111134918
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethylamino)-N-(thiophen-2-ylmethyl)propanamide
CID 50948115

Frequently Asked Questions

What is the IUPAC name of N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide (CID 110442389) is N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide is O=C(NCCCc1nc2c(s1)CCCC2)c1cccs1.
What is the InChIKey of N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide?
The InChIKey is KRONZJZODHUETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c18-15(13-7-4-10-19-13)16-9-3-8-14-17-11-5-1-2-6-12(11)20-14/h4,7,10H,1-3,5-6,8-9H2,(H,16,18).
What are the key properties of N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide?
N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide has a molecular weight of 306.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 110442389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).