tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate

C21H25N5O3S — CID 166523118

IUPACtert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccs/c2=N\C(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H25N5O3S/c1-21(2,3)29-20(28)25-9-6-14(7-10-25)26-11-12-30-19(26)24-18(27)16-13-23-17-15(16)5-4-8-22-17/h4-5,8,11-14H,6-7,9-10H2,1-3H3,(H,22,23)/b24-19-
InChIKeyTYFNYBXESOJAER-CLCOLTQESA-N
MW427.53 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate (PubChem CID 166523118) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate
PubChem CID166523118
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Nametert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccs/c2=N\C(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H25N5O3S/c1-21(2,3)29-20(28)25-9-6-14(7-10-25)26-11-12-30-19(26)24-18(27)16-13-23-17-15(16)5-4-8-22-17/h4-5,8,11-14H,6-7,9-10H2,1-3H3,(H,22,23)/b24-19-
InChIKeyTYFNYBXESOJAER-CLCOLTQESA-N
XLogP3.74
TPSA92.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(3-pyridin-2-yl-1,3-thiazol-2-ylidene)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 156824388
N-[3-(2-methoxyphenyl)-1,3-thiazol-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 156824346
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 154858750
N-[3-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazol-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 156824431
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
N-[3-(3-chlorophenyl)-1,3-thiazol-2-ylidene]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 156824445
tert-butyl 4-imidazo[4,5-b]pyridin-3-ylpiperidine-1-carboxylate
CID 11255100
tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
CID 99635730
tert-butyl 4-(4-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,8,10,12-pentaen-3-yl)piperidine-1-carboxylate
CID 172755567
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
tert-butyl 4-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]sulfonylazetidine-1-carbonyl]oxypiperidine-1-carboxylate
CID 146372753
1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide
CID 146591530

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate (CID 166523118) is tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccs/c2=N\C(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate?
The InChIKey is TYFNYBXESOJAER-CLCOLTQESA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-21(2,3)29-20(28)25-9-6-14(7-10-25)26-11-12-30-19(26)24-18(27)16-13-23-17-15(16)5-4-8-22-17/h4-5,8,11-14H,6-7,9-10H2,1-3H3,(H,22,23)/b24-19-.
What are the key properties of tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate has a molecular weight of 427.53 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1H-pyrrolo[2,3-b]pyridine-3-carbonylimino)-1,3-thiazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166523118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).