benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H29N3O2S — CID 164751103

IUPACbenzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CCC(c2ccc3sc(C4=CCN(C(=O)OCc5ccccc5)CC4)nc3c2)NC1
InChIInChI=1S/C26H29N3O2S/c1-18-7-9-22(27-16-18)21-8-10-24-23(15-21)28-25(32-24)20-11-13-29(14-12-20)26(30)31-17-19-5-3-2-4-6-19/h2-6,8,10-11,15,18,22,27H,7,9,12-14,16-17H2,1H3/t18-,22?/m0/s1
InChIKeyQVONKUZUHZOZNE-HXBUSHRASA-N
MW447.60 g/mol
LogP5.78
Rot. Bonds4

About benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164751103) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164751103
Molecular FormulaC26H29N3O2S
Molecular Weight447.60 g/mol
Exact Mass447.20
IUPAC Namebenzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@H]1CCC(c2ccc3sc(C4=CCN(C(=O)OCc5ccccc5)CC4)nc3c2)NC1
InChIInChI=1S/C26H29N3O2S/c1-18-7-9-22(27-16-18)21-8-10-24-23(15-21)28-25(32-24)20-11-13-29(14-12-20)26(30)31-17-19-5-3-2-4-6-19/h2-6,8,10-11,15,18,22,27H,7,9,12-14,16-17H2,1H3/t18-,22?/m0/s1
InChIKeyQVONKUZUHZOZNE-HXBUSHRASA-N
XLogP5.78
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169114844
benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481610
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67566610
N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
CID 164751318
benzyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44633230
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481658
tert-butyl 7-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58940751
benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
CID 71275317
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(3-cyano-4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11336620

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 164751103) is benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@H]1CCC(c2ccc3sc(C4=CCN(C(=O)OCc5ccccc5)CC4)nc3c2)NC1.
What is the InChIKey of benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QVONKUZUHZOZNE-HXBUSHRASA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-18-7-9-22(27-16-18)21-8-10-24-23(15-21)28-25(32-24)20-11-13-29(14-12-20)26(30)31-17-19-5-3-2-4-6-19/h2-6,8,10-11,15,18,22,27H,7,9,12-14,16-17H2,1H3/t18-,22?/m0/s1.
What are the key properties of benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164751103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).