methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate

C19H26N4O3S2 — CID 9216814

IUPACmethyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C19H26N4O3S2/c1-25-17(24)5-3-2-4-8-20-18(27)21-14-6-7-15-16(13-14)28-19(22-15)23-9-11-26-12-10-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,27)
InChIKeyVVAHYNXEWYWYLU-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.15
Rot. Bonds8

About methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate

methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate (PubChem CID 9216814) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate
PubChem CID9216814
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Namemethyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C19H26N4O3S2/c1-25-17(24)5-3-2-4-8-20-18(27)21-14-6-7-15-16(13-14)28-19(22-15)23-9-11-26-12-10-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,27)
InChIKeyVVAHYNXEWYWYLU-UHFFFAOYSA-N
XLogP3.15
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-morpholin-4-ium-4-ylethyl)-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiourea
CID 9216683
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
4-amino-3-methoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 120594765
2,4,5-trimethoxy-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)benzamide
CID 17493258
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011
2-(3-fluoro-4-methoxyphenyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)acetamide
CID 17470104
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
3-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-2-carboxamide
CID 39761645
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
4-(methoxymethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 120640187
3-methoxy-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]benzamide
CID 17482439
N-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589452

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate (CID 9216814) is methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate?
The InChIKey is VVAHYNXEWYWYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-25-17(24)5-3-2-4-8-20-18(27)21-14-6-7-15-16(13-14)28-19(22-15)23-9-11-26-12-10-23/h6-7,13H,2-5,8-12H2,1H3,(H2,20,21,27).
What are the key properties of methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate?
methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate has a molecular weight of 422.58 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)carbamothioylamino]hexanoate is sourced from PubChem (CID 9216814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).