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

C21H26N4S2 — CID 170783826

IUPAC(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2c(s1)C[C@@H](NCC1CCN(c3cccc4sccc34)CC1)CC2
InChIInChI=1S/C21H26N4S2/c22-21-24-17-5-4-15(12-20(17)27-21)23-13-14-6-9-25(10-7-14)18-2-1-3-19-16(18)8-11-26-19/h1-3,8,11,14-15,23H,4-7,9-10,12-13H2,(H2,22,24)/t15-/m0/s1
InChIKeyCSXMLOLLJGBULX-HNNXBMFYSA-N
MW398.60 g/mol
LogP4.30
Rot. Bonds4

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

(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 170783826) has the molecular formula C21H26N4S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-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]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID170783826
Molecular FormulaC21H26N4S2
Molecular Weight398.60 g/mol
Exact Mass398.16
IUPAC Name(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2c(s1)C[C@@H](NCC1CCN(c3cccc4sccc34)CC1)CC2
InChIInChI=1S/C21H26N4S2/c22-21-24-17-5-4-15(12-20(17)27-21)23-13-14-6-9-25(10-7-14)18-2-1-3-19-16(18)8-11-26-19/h1-3,8,11,14-15,23H,4-7,9-10,12-13H2,(H2,22,24)/t15-/m0/s1
InChIKeyCSXMLOLLJGBULX-HNNXBMFYSA-N
XLogP4.30
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-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]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 170783826) is (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-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]-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]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is Nc1nc2c(s1)C[C@@H](NCC1CCN(c3cccc4sccc34)CC1)CC2.
What is the InChIKey of (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is CSXMLOLLJGBULX-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4S2/c22-21-24-17-5-4-15(12-20(17)27-21)23-13-14-6-9-25(10-7-14)18-2-1-3-19-16(18)8-11-26-19/h1-3,8,11,14-15,23H,4-7,9-10,12-13H2,(H2,22,24)/t15-/m0/s1.
What are the key properties of (6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
(6S)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 398.60 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 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]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 170783826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).