1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide

C32H41N5OS2 — CID 168913259

IUPAC1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide
SMILESCC(C)=C(N)c1cccc(CC(N)C2Sc3ccccc3N2C)c1.O=C(Nc1cccc(S)c1)C1CCNCC1
InChIInChI=1S/C20H25N3S.C12H16N2OS/c1-13(2)19(22)15-8-6-7-14(11-15)12-16(21)20-23(3)17-9-4-5-10-18(17)24-20;15-12(9-4-6-13-7-5-9)14-10-2-1-3-11(16)8-10/h4-11,16,20H,12,21-22H2,1-3H3;1-3,8-9,13,16H,4-7H2,(H,14,15)
InChIKeyUZGIAYBLRJXXCE-UHFFFAOYSA-N
MW575.85 g/mol
LogP5.75
Rot. Bonds6

About 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide

1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide (PubChem CID 168913259) has the molecular formula C32H41N5OS2 and a molecular weight of 575.85 g/mol. Its IUPAC name is 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide
PubChem CID168913259
Molecular FormulaC32H41N5OS2
Molecular Weight575.85 g/mol
Exact Mass575.28
IUPAC Name1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide
SMILESCC(C)=C(N)c1cccc(CC(N)C2Sc3ccccc3N2C)c1.O=C(Nc1cccc(S)c1)C1CCNCC1
InChIInChI=1S/C20H25N3S.C12H16N2OS/c1-13(2)19(22)15-8-6-7-14(11-15)12-16(21)20-23(3)17-9-4-5-10-18(17)24-20;15-12(9-4-6-13-7-5-9)14-10-2-1-3-11(16)8-10/h4-11,16,20H,12,21-22H2,1-3H3;1-3,8-9,13,16H,4-7H2,(H,14,15)
InChIKeyUZGIAYBLRJXXCE-UHFFFAOYSA-N
XLogP5.75
TPSA96.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.85
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide with MolForge

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Related Compounds

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N-[3-(diethylaminomethyl)phenyl]piperidine-4-carboxamide
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N-[3-(2,2,2-trifluoroethyl)phenyl]piperidine-4-carboxamide
CID 119333866
N-[3-(dimethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43709947
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856
N-[3-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 54794417
N-(3-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 60928576
3-(cyclopropanecarbonylamino)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392891
N-(3-phenothiazin-10-ylpropyl)piperidine-4-carboxamide
CID 119293982
N-[3-(diethylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 63005422
3-(cyclopropanecarbonylamino)-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392890

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide (CID 168913259) is 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide is CC(C)=C(N)c1cccc(CC(N)C2Sc3ccccc3N2C)c1.O=C(Nc1cccc(S)c1)C1CCNCC1.
What is the InChIKey of 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide?
The InChIKey is UZGIAYBLRJXXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S.C12H16N2OS/c1-13(2)19(22)15-8-6-7-14(11-15)12-16(21)20-23(3)17-9-4-5-10-18(17)24-20;15-12(9-4-6-13-7-5-9)14-10-2-1-3-11(16)8-10/h4-11,16,20H,12,21-22H2,1-3H3;1-3,8-9,13,16H,4-7H2,(H,14,15).
What are the key properties of 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide?
1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide has a molecular weight of 575.85 g/mol, XLogP of 5.75, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 168913259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).