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

C22H28N4S2 — CID 170783835

IUPAC(6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2c(s1)C[C@@H](NCCC1CCN(c3cccc4sccc34)CC1)CC2
InChIInChI=1S/C22H28N4S2/c23-22-25-18-5-4-16(14-21(18)28-22)24-10-6-15-7-11-26(12-8-15)19-2-1-3-20-17(19)9-13-27-20/h1-3,9,13,15-16,24H,4-8,10-12,14H2,(H2,23,25)/t16-/m0/s1
InChIKeyGJCUHDDBTGOHTK-INIZCTEOSA-N
MW412.63 g/mol
LogP4.69
Rot. Bonds5

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

(6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 170783835) has the molecular formula C22H28N4S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name(6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID170783835
Molecular FormulaC22H28N4S2
Molecular Weight412.63 g/mol
Exact Mass412.18
IUPAC Name(6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESNc1nc2c(s1)C[C@@H](NCCC1CCN(c3cccc4sccc34)CC1)CC2
InChIInChI=1S/C22H28N4S2/c23-22-25-18-5-4-16(14-21(18)28-22)24-10-6-15-7-11-26(12-8-15)19-2-1-3-20-17(19)9-13-27-20/h1-3,9,13,15-16,24H,4-8,10-12,14H2,(H2,23,25)/t16-/m0/s1
InChIKeyGJCUHDDBTGOHTK-INIZCTEOSA-N
XLogP4.69
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.63
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 170783835) is (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is Nc1nc2c(s1)C[C@@H](NCCC1CCN(c3cccc4sccc34)CC1)CC2.
What is the InChIKey of (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is GJCUHDDBTGOHTK-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4S2/c23-22-25-18-5-4-16(14-21(18)28-22)24-10-6-15-7-11-26(12-8-15)19-2-1-3-20-17(19)9-13-27-20/h1-3,9,13,15-16,24H,4-8,10-12,14H2,(H2,23,25)/t16-/m0/s1.
What are the key properties of (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
(6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 412.63 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-N-[2-[1-(1-benzothiophen-4-yl)piperidin-4-yl]ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 170783835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).