methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate

C15H17N3O3S — CID 110451323

IUPACmethyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccc3nc(N)sc3c2)C1
InChIInChI=1S/C15H17N3O3S/c1-21-14(20)10-3-2-6-18(8-10)13(19)9-4-5-11-12(7-9)22-15(16)17-11/h4-5,7,10H,2-3,6,8H2,1H3,(H2,16,17)
InChIKeyBEOGKPJWGHEDQD-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.90
Rot. Bonds2

About methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate

methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate (PubChem CID 110451323) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
PubChem CID110451323
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Namemethyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2ccc3nc(N)sc3c2)C1
InChIInChI=1S/C15H17N3O3S/c1-21-14(20)10-3-2-6-18(8-10)13(19)9-4-5-11-12(7-9)22-15(16)17-11/h4-5,7,10H,2-3,6,8H2,1H3,(H2,16,17)
InChIKeyBEOGKPJWGHEDQD-UHFFFAOYSA-N
XLogP1.90
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79180940
ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 41089520
(2-amino-1,3-benzothiazol-6-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220608
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65349298
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpiperidin-1-yl)methanone
CID 43831279
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate (CID 110451323) is methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2ccc3nc(N)sc3c2)C1.
What is the InChIKey of methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is BEOGKPJWGHEDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-21-14(20)10-3-2-6-18(8-10)13(19)9-4-5-11-12(7-9)22-15(16)17-11/h4-5,7,10H,2-3,6,8H2,1H3,(H2,16,17).
What are the key properties of methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate?
methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-amino-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 110451323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).