tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate

C21H32N2O3S — CID 121305332

IUPACtert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate
SMILESCCC(c1sc2c(c1C)C(=O)NCC2)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O3S/c1-6-15(18-13(2)17-16(27-18)7-10-22-19(17)24)14-8-11-23(12-9-14)20(25)26-21(3,4)5/h14-15H,6-12H2,1-5H3,(H,22,24)
InChIKeyCGRQDNAJUKTBKD-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.48
Rot. Bonds3

About tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate

tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate (PubChem CID 121305332) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate
PubChem CID121305332
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Nametert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate
SMILESCCC(c1sc2c(c1C)C(=O)NCC2)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32N2O3S/c1-6-15(18-13(2)17-16(27-18)7-10-22-19(17)24)14-8-11-23(12-9-14)20(25)26-21(3,4)5/h14-15H,6-12H2,1-5H3,(H,22,24)
InChIKeyCGRQDNAJUKTBKD-UHFFFAOYSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 159651493
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[(2,3-dioxopiperazin-1-yl)methyl]piperidine-1-carboxylate
CID 83290488
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
CID 155674403
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 157345233
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate (CID 121305332) is tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate is CCC(c1sc2c(c1C)C(=O)NCC2)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate?
The InChIKey is CGRQDNAJUKTBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-6-15(18-13(2)17-16(27-18)7-10-22-19(17)24)14-8-11-23(12-9-14)20(25)26-21(3,4)5/h14-15H,6-12H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate has a molecular weight of 392.57 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-methyl-4-oxo-6,7-dihydro-5H-thieno[3,2-c]pyridin-2-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 121305332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).