methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate

C17H21N3O3S2 — CID 3750114

IUPACmethyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(=O)C3CCCN(C)C3)cc2s1
InChIInChI=1S/C17H21N3O3S2/c1-20-7-3-4-11(9-20)16(22)18-12-5-6-13-14(8-12)25-17(19-13)24-10-15(21)23-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,22)
InChIKeyDZRRHQWLYNPHOP-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate

methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate (PubChem CID 3750114) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
PubChem CID3750114
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Namemethyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2ccc(NC(=O)C3CCCN(C)C3)cc2s1
InChIInChI=1S/C17H21N3O3S2/c1-20-7-3-4-11(9-20)16(22)18-12-5-6-13-14(8-12)25-17(19-13)24-10-15(21)23-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,22)
InChIKeyDZRRHQWLYNPHOP-UHFFFAOYSA-N
XLogP2.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[6-[(4-methoxycyclohexanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 5004223
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
(3S)-N-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96596420
methyl 2-[[6-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 3730646
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
N-[2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]cyclohexanecarboxamide
CID 20939459
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
(3S)-N-(3-chloro-4-methylphenyl)-1-methylpiperidine-3-carboxamide
CID 99773447
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
methyl 2-chloro-5-[[(3R)-1-methylpiperidine-3-carbonyl]amino]benzoate
CID 95923491

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate (CID 3750114) is methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2ccc(NC(=O)C3CCCN(C)C3)cc2s1.
What is the InChIKey of methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
The InChIKey is DZRRHQWLYNPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-20-7-3-4-11(9-20)16(22)18-12-5-6-13-14(8-12)25-17(19-13)24-10-15(21)23-2/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate?
methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate has a molecular weight of 379.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(1-methylpiperidine-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3750114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).