N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H24N4S — CID 75382559

IUPACN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1cc2c(s1)CCCC2NCCc1nnc2n1CCCCC2
InChIInChI=1S/C17H24N4S/c1-2-7-16-19-20-17(21(16)11-3-1)8-10-18-14-5-4-6-15-13(14)9-12-22-15/h9,12,14,18H,1-8,10-11H2
InChIKeyXSVFOFORDNFKBB-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.28
Rot. Bonds4

About N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 75382559) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID75382559
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESc1cc2c(s1)CCCC2NCCc1nnc2n1CCCCC2
InChIInChI=1S/C17H24N4S/c1-2-7-16-19-20-17(21(16)11-3-1)8-10-18-14-5-4-6-15-13(14)9-12-22-15/h9,12,14,18H,1-8,10-11H2
InChIKeyXSVFOFORDNFKBB-UHFFFAOYSA-N
XLogP3.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

N-[2-(1-methylimidazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841791
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65444645
N-(2-thiomorpholin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783260
N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842143
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946
N-(3-phenylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122196
5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pentan-1-ol
CID 62839954
2-methyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81056328
N-(2-prop-2-ynylsulfanylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115891492
N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-2-amine
CID 81057329
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 81055898

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 75382559) is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is c1cc2c(s1)CCCC2NCCc1nnc2n1CCCCC2.
What is the InChIKey of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XSVFOFORDNFKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-2-7-16-19-20-17(21(16)11-3-1)8-10-18-14-5-4-6-15-13(14)9-12-22-15/h9,12,14,18H,1-8,10-11H2.
What are the key properties of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 316.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 75382559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).