(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C24H32N4S2 — CID 170783815

IUPAC(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CC1CCN(c2cccc3sccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C24H32N4S2/c1-2-11-28(18-6-7-20-23(15-18)30-24(25)26-20)16-17-8-12-27(13-9-17)21-4-3-5-22-19(21)10-14-29-22/h3-5,10,14,17-18H,2,6-9,11-13,15-16H2,1H3,(H2,25,26)/t18-/m0/s1
InChIKeyKSRDYPCTKPFXMX-SFHVURJKSA-N
MW440.68 g/mol
LogP5.43
Rot. Bonds6

About (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 170783815) has the molecular formula C24H32N4S2 and a molecular weight of 440.68 g/mol. Its IUPAC name is (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID170783815
Molecular FormulaC24H32N4S2
Molecular Weight440.68 g/mol
Exact Mass440.21
IUPAC Name(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CC1CCN(c2cccc3sccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C24H32N4S2/c1-2-11-28(18-6-7-20-23(15-18)30-24(25)26-20)16-17-8-12-27(13-9-17)21-4-3-5-22-19(21)10-14-29-22/h3-5,10,14,17-18H,2,6-9,11-13,15-16H2,1H3,(H2,25,26)/t18-/m0/s1
InChIKeyKSRDYPCTKPFXMX-SFHVURJKSA-N
XLogP5.43
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 170783815) is (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCN(CC1CCN(c2cccc3sccc23)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is KSRDYPCTKPFXMX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N4S2/c1-2-11-28(18-6-7-20-23(15-18)30-24(25)26-20)16-17-8-12-27(13-9-17)21-4-3-5-22-19(21)10-14-29-22/h3-5,10,14,17-18H,2,6-9,11-13,15-16H2,1H3,(H2,25,26)/t18-/m0/s1.
What are the key properties of (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 440.68 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 170783815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).