[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate

C21H26N4OS3 — CID 1396464

IUPAC[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate
SMILESC[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCN(c4ccccc4)CC3)sc2C1
InChIInChI=1S/C21H26N4OS3/c1-15-7-8-17-18(13-15)29-20(22-17)23-19(26)14-28-21(27)25-11-9-24(10-12-25)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,22,23,26)/t15-/m0/s1
InChIKeyLDLRJOJROSIRMP-HNNXBMFYSA-N
MW446.67 g/mol
LogP4.05
Rot. Bonds4

About [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate

[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate (PubChem CID 1396464) has the molecular formula C21H26N4OS3 and a molecular weight of 446.67 g/mol. Its IUPAC name is [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate
PubChem CID1396464
Molecular FormulaC21H26N4OS3
Molecular Weight446.67 g/mol
Exact Mass446.13
IUPAC Name[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate
SMILESC[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCN(c4ccccc4)CC3)sc2C1
InChIInChI=1S/C21H26N4OS3/c1-15-7-8-17-18(13-15)29-20(22-17)23-19(26)14-28-21(27)25-11-9-24(10-12-25)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,22,23,26)/t15-/m0/s1
InChIKeyLDLRJOJROSIRMP-HNNXBMFYSA-N
XLogP4.05
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.67
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 1392024
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 47119162
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945619
2-(4-benzhydrylpiperazin-1-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 3505849
3-(benzenesulfonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7189633
3-(benzylcarbamoylamino)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24586311
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 47199587
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7254576
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-methylpiperidine-1-carbodithioate
CID 27666282
2-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 119271168

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate?
The IUPAC name of [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate (CID 1396464) is [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate?
The canonical SMILES for [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate is C[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCN(c4ccccc4)CC3)sc2C1.
What is the InChIKey of [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate?
The InChIKey is LDLRJOJROSIRMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4OS3/c1-15-7-8-17-18(13-15)29-20(22-17)23-19(26)14-28-21(27)25-11-9-24(10-12-25)16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,22,23,26)/t15-/m0/s1.
What are the key properties of [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate?
[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate has a molecular weight of 446.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate is sourced from PubChem (CID 1396464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).