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

C14H20N4S — CID 119111832

IUPACN-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
SMILESc1c[nH]c(CNCCCc2nc3c(s2)CCCC3)n1
InChIInChI=1S/C14H20N4S/c1-2-5-12-11(4-1)18-14(19-12)6-3-7-15-10-13-16-8-9-17-13/h8-9,15H,1-7,10H2,(H,16,17)
InChIKeyRDTSSPQNHTWPQI-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.47
Rot. Bonds6

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

N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 119111832) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID119111832
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
SMILESc1c[nH]c(CNCCCc2nc3c(s2)CCCC3)n1
InChIInChI=1S/C14H20N4S/c1-2-5-12-11(4-1)18-14(19-12)6-3-7-15-10-13-16-8-9-17-13/h8-9,15H,1-7,10H2,(H,16,17)
InChIKeyRDTSSPQNHTWPQI-UHFFFAOYSA-N
XLogP2.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-indol-4-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
CID 119110663
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1H-imidazole-2-carboxamide
CID 110466591
2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 4223788
N-(pyridin-3-ylmethyl)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 94282826
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-3-fluoropropan-1-amine
CID 115887949
4-(1H-imidazol-2-ylmethylamino)butan-1-ol
CID 106840602
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)hexan-1-amine
CID 115887221
4-fluoro-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]benzamide
CID 110441669
3-oxo-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]butanamide
CID 110460663
3-(1H-imidazol-2-ylmethylamino)propane-1-sulfonic acid
CID 82676006
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-2-amine
CID 82114962
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 83390528

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine (CID 119111832) is N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine is c1c[nH]c(CNCCCc2nc3c(s2)CCCC3)n1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is RDTSSPQNHTWPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-2-5-12-11(4-1)18-14(19-12)6-3-7-15-10-13-16-8-9-17-13/h8-9,15H,1-7,10H2,(H,16,17).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine has a molecular weight of 276.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 119111832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).