N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine

C16H27N3S — CID 82752697

IUPACN-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN2CCC3CCCCC32)cs1
InChIInChI=1S/C16H27N3S/c1-12(2)17-9-16-18-14(11-20-16)10-19-8-7-13-5-3-4-6-15(13)19/h11-13,15,17H,3-10H2,1-2H3
InChIKeyYEBYWAMRJGKOKA-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.41
Rot. Bonds5

About N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine

N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine (PubChem CID 82752697) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
PubChem CID82752697
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC NameN-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN2CCC3CCCCC32)cs1
InChIInChI=1S/C16H27N3S/c1-12(2)17-9-16-18-14(11-20-16)10-19-8-7-13-5-3-4-6-15(13)19/h11-13,15,17H,3-10H2,1-2H3
InChIKeyYEBYWAMRJGKOKA-UHFFFAOYSA-N
XLogP3.41
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine (CID 82752697) is N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nc(CN2CCC3CCCCC32)cs1.
What is the InChIKey of N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine?
The InChIKey is YEBYWAMRJGKOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-12(2)17-9-16-18-14(11-20-16)10-19-8-7-13-5-3-4-6-15(13)19/h11-13,15,17H,3-10H2,1-2H3.
What are the key properties of N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine?
N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine has a molecular weight of 293.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 82752697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).