N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine

C19H23N3S — CID 119110663

IUPACN-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
SMILESc1cc(CNCCCc2nc3c(s2)CCCC3)c2cc[nH]c2c1
InChIInChI=1S/C19H23N3S/c1-2-8-18-17(6-1)22-19(23-18)9-4-11-20-13-14-5-3-7-16-15(14)10-12-21-16/h3,5,7,10,12,20-21H,1-2,4,6,8-9,11,13H2
InChIKeyBLSFXSZNGGWDQZ-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.23
Rot. Bonds6

About N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine

N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 119110663) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID119110663
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC NameN-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
SMILESc1cc(CNCCCc2nc3c(s2)CCCC3)c2cc[nH]c2c1
InChIInChI=1S/C19H23N3S/c1-2-8-18-17(6-1)22-19(23-18)9-4-11-20-13-14-5-3-7-16-15(14)10-12-21-16/h3,5,7,10,12,20-21H,1-2,4,6,8-9,11,13H2
InChIKeyBLSFXSZNGGWDQZ-UHFFFAOYSA-N
XLogP4.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
CID 119111832
N-(1H-indol-4-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 62999922
2-(1H-indol-4-ylmethylamino)ethanol
CID 53269747
2-(1H-imidazol-5-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 64988316
N-[3-(1H-indol-4-ylmethylamino)propyl]ethanesulfonamide
CID 119110562
2-(1H-indol-3-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 17221038
3-[3-(1H-indol-3-yl)propyl]-1,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
CID 111984108
N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 94282826
N-(1H-indol-4-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 63002267
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111360514
N-(1H-indol-4-ylmethyl)-3-[(4-methoxyphenyl)methoxy]propan-1-amine
CID 119110696
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)hexan-1-amine
CID 115887221

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine (CID 119110663) is N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine is c1cc(CNCCCc2nc3c(s2)CCCC3)c2cc[nH]c2c1.
What is the InChIKey of N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is BLSFXSZNGGWDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-2-8-18-17(6-1)22-19(23-18)9-4-11-20-13-14-5-3-7-16-15(14)10-12-21-16/h3,5,7,10,12,20-21H,1-2,4,6,8-9,11,13H2.
What are the key properties of N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine has a molecular weight of 325.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 119110663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).