tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate

C21H31N5O4S — CID 69366737

IUPACtert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC1CCCN(c2ccnc3sc(C(N)=O)c(N)c23)C1
InChIInChI=1S/C21H31N5O4S/c1-21(2,3)30-20(28)25-8-10-29-12-13-5-4-9-26(11-13)14-6-7-24-19-15(14)16(22)17(31-19)18(23)27/h6-7,13H,4-5,8-12,22H2,1-3H3,(H2,23,27)(H,25,28)
InChIKeyWGGIWTBPYWIUIS-UHFFFAOYSA-N
MW449.58 g/mol
LogP2.74
Rot. Bonds7

About tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate

tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 69366737) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID69366737
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Nametert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCC1CCCN(c2ccnc3sc(C(N)=O)c(N)c23)C1
InChIInChI=1S/C21H31N5O4S/c1-21(2,3)30-20(28)25-8-10-29-12-13-5-4-9-26(11-13)14-6-7-24-19-15(14)16(22)17(31-19)18(23)27/h6-7,13H,4-5,8-12,22H2,1-3H3,(H2,23,27)(H,25,28)
InChIKeyWGGIWTBPYWIUIS-UHFFFAOYSA-N
XLogP2.74
TPSA132.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[3-[3-(dimethylamino)propoxymethyl]piperidin-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 69366065
3-amino-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 69365102
3-amino-4-[4-(4-methylsulfanylphenyl)-1,4-diazepan-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 69363221
tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
CID 89272020
3-amino-4-piperazin-1-ylthieno[2,3-b]pyridine-2-carboxamide;dihydrochloride
CID 69364402
3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 69364640
3-amino-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 69365642
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382
tert-butyl N-[[1-(6-cyano-3-pyridinyl)piperidin-3-yl]methyl]carbamate
CID 91646940
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
[1-[1-(3,3-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-7-yl)piperidin-3-yl]-2-methylpropan-2-yl] carbamate
CID 123609179
tert-butyl N-[[(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97007693

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate (CID 69366737) is tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCC1CCCN(c2ccnc3sc(C(N)=O)c(N)c23)C1.
What is the InChIKey of tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is WGGIWTBPYWIUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-21(2,3)30-20(28)25-8-10-29-12-13-5-4-9-26(11-13)14-6-7-24-19-15(14)16(22)17(31-19)18(23)27/h6-7,13H,4-5,8-12,22H2,1-3H3,(H2,23,27)(H,25,28).
What are the key properties of tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate?
tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 449.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(3-amino-2-carbamoylthieno[2,3-b]pyridin-4-yl)piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 69366737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).