methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate

C22H21N3O4S — CID 1136431

IUPACmethyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)N4CCCCC4)cc3s2)cc1
InChIInChI=1S/C22H21N3O4S/c1-29-21(28)15-7-5-14(6-8-15)19(26)24-22-23-17-10-9-16(13-18(17)30-22)20(27)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12H2,1H3,(H,23,24,26)
InChIKeyGNJXTULDZHVTQZ-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.96
Rot. Bonds4

About methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate

methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate (PubChem CID 1136431) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
PubChem CID1136431
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)N4CCCCC4)cc3s2)cc1
InChIInChI=1S/C22H21N3O4S/c1-29-21(28)15-7-5-14(6-8-15)19(26)24-22-23-17-10-9-16(13-18(17)30-22)20(27)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12H2,1H3,(H,23,24,26)
InChIKeyGNJXTULDZHVTQZ-UHFFFAOYSA-N
XLogP3.96
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate with MolForge

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Related Compounds

methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108743760
4-amino-N-[6-(morpholine-4-carbonyl)-1,3-benzothiazol-2-yl]benzamide
CID 1160398
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
N-[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]adamantane-1-carboxamide
CID 3147233
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
methyl 2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4250162
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
2-benzamido-1,3-benzothiazole-6-carboxylic acid
CID 19622650
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate (CID 1136431) is methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nc3ccc(C(=O)N4CCCCC4)cc3s2)cc1.
What is the InChIKey of methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
The InChIKey is GNJXTULDZHVTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-29-21(28)15-7-5-14(6-8-15)19(26)24-22-23-17-10-9-16(13-18(17)30-22)20(27)25-11-3-2-4-12-25/h5-10,13H,2-4,11-12H2,1H3,(H,23,24,26).
What are the key properties of methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate?
methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate has a molecular weight of 423.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 1136431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).