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

C22H31Cl2N5S — CID 24866454

IUPAC(6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C22H31Cl2N5S/c1-2-8-28(16-6-7-18-20(15-16)30-22(25)26-18)12-9-27-10-13-29(14-11-27)19-5-3-4-17(23)21(19)24/h3-5,16H,2,6-15H2,1H3,(H2,25,26)/t16-/m0/s1
InChIKeyMTSRJJUOIYINNP-INIZCTEOSA-N
MW468.50 g/mol
LogP4.42
Rot. Bonds7

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

(6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 24866454) has the molecular formula C22H31Cl2N5S and a molecular weight of 468.50 g/mol. Its IUPAC name is (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name(6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID24866454
Molecular FormulaC22H31Cl2N5S
Molecular Weight468.50 g/mol
Exact Mass467.17
IUPAC Name(6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C22H31Cl2N5S/c1-2-8-28(16-6-7-18-20(15-16)30-22(25)26-18)12-9-27-10-13-29(14-11-27)19-5-3-4-17(23)21(19)24/h3-5,16H,2,6-15H2,1H3,(H2,25,26)/t16-/m0/s1
InChIKeyMTSRJJUOIYINNP-INIZCTEOSA-N
XLogP4.42
TPSA48.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-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-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 24866454) is (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is MTSRJJUOIYINNP-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31Cl2N5S/c1-2-8-28(16-6-7-18-20(15-16)30-22(25)26-18)12-9-27-10-13-29(14-11-27)19-5-3-4-17(23)21(19)24/h3-5,16H,2,6-15H2,1H3,(H2,25,26)/t16-/m0/s1.
What are the key properties of (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
(6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 468.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 24866454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).