3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine

C18H31N3S — CID 83985769

IUPAC3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine
SMILESCC(C)C(N)Cc1cc2c(s1)CCCC2N1CCN(C)CC1
InChIInChI=1S/C18H31N3S/c1-13(2)16(19)12-14-11-15-17(5-4-6-18(15)22-14)21-9-7-20(3)8-10-21/h11,13,16-17H,4-10,12,19H2,1-3H3
InChIKeyUZGSBNXRAIYWKW-UHFFFAOYSA-N
MW321.53 g/mol
LogP2.90
Rot. Bonds4

About 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine

3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine (PubChem CID 83985769) has the molecular formula C18H31N3S and a molecular weight of 321.53 g/mol. Its IUPAC name is 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine
PubChem CID83985769
Molecular FormulaC18H31N3S
Molecular Weight321.53 g/mol
Exact Mass321.22
IUPAC Name3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine
SMILESCC(C)C(N)Cc1cc2c(s1)CCCC2N1CCN(C)CC1
InChIInChI=1S/C18H31N3S/c1-13(2)16(19)12-14-11-15-17(5-4-6-18(15)22-14)21-9-7-20(3)8-10-21/h11,13,16-17H,4-10,12,19H2,1-3H3
InChIKeyUZGSBNXRAIYWKW-UHFFFAOYSA-N
XLogP2.90
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine with MolForge

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Related Compounds

2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propan-1-ol
CID 112541004
2-methyl-3-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanoic acid
CID 83985760
methyl 4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 83985741
(8R)-8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 129395359
2-[2-(methylamino)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 83985729
1-(2-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)ethanamine
CID 112715447
1-cyclopentyl-2-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 83985560
(11S)-4-methoxy-14-(2-methylpropyl)-15-thia-1-azatetracyclo[9.7.0.03,8.012,16]octadeca-3(8),4,6,12(16),13-pentaen-5-ol
CID 130387328
1-methyl-4-[7-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine
CID 11660943
1-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperazine;4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)morpholine;1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidine;1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-ol;4-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiomorpholine
CID 159469961
1-[7-(4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-methylpiperazine
CID 11558865
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)propan-2-ol
CID 83675076

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine?
The IUPAC name of 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine (CID 83985769) is 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine.
What is the SMILES notation for 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine?
The canonical SMILES for 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine is CC(C)C(N)Cc1cc2c(s1)CCCC2N1CCN(C)CC1.
What is the InChIKey of 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine?
The InChIKey is UZGSBNXRAIYWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3S/c1-13(2)16(19)12-14-11-15-17(5-4-6-18(15)22-14)21-9-7-20(3)8-10-21/h11,13,16-17H,4-10,12,19H2,1-3H3.
What are the key properties of 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine?
3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine has a molecular weight of 321.53 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4-methylpiperazin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butan-2-amine is sourced from PubChem (CID 83985769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).