oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C20H22N4O3S — CID 138569999

IUPACoxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCc1csc(-c2cc3c(N4CCN(C(=O)OC5COC5)CC4)ccnc3[nH]2)c1
InChIInChI=1S/C20H22N4O3S/c1-13-8-18(28-12-13)16-9-15-17(2-3-21-19(15)22-16)23-4-6-24(7-5-23)20(25)27-14-10-26-11-14/h2-3,8-9,12,14H,4-7,10-11H2,1H3,(H,21,22)
InChIKeyRGAJKAMOXMZDDF-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.26
Rot. Bonds3

About oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138569999) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID138569999
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameoxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCc1csc(-c2cc3c(N4CCN(C(=O)OC5COC5)CC4)ccnc3[nH]2)c1
InChIInChI=1S/C20H22N4O3S/c1-13-8-18(28-12-13)16-9-15-17(2-3-21-19(15)22-16)23-4-6-24(7-5-23)20(25)27-14-10-26-11-14/h2-3,8-9,12,14H,4-7,10-11H2,1H3,(H,21,22)
InChIKeyRGAJKAMOXMZDDF-UHFFFAOYSA-N
XLogP3.26
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 137661231
N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-5-thiophen-2-ylpyridin-2-amine
CID 89743506
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155541388
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155545493
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155563406
propan-2-yl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
CID 155569547
1-propan-2-yl-5-[2-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-one
CID 168288694
4-{1H-pyrrolo[2,3-b]pyridin-3-yl}-N-[2-(thiophen-2-yl)ethyl]-1,2,3,6-tetrahydropyridine-1-carboxamide
CID 44632634
N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-en-1-yl]prop-2-enamide
CID 126558173
N-[3-(5-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-3-en-1-yl]prop-2-enamide
CID 126558174
N-[3-(5-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide
CID 126559032
N-[3-(5-thiophen-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclohex-2-en-1-yl]prop-2-enamide
CID 126559036

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138569999) is oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is Cc1csc(-c2cc3c(N4CCN(C(=O)OC5COC5)CC4)ccnc3[nH]2)c1.
What is the InChIKey of oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is RGAJKAMOXMZDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-8-18(28-12-13)16-9-15-17(2-3-21-19(15)22-16)23-4-6-24(7-5-23)20(25)27-14-10-26-11-14/h2-3,8-9,12,14H,4-7,10-11H2,1H3,(H,21,22).
What are the key properties of oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 398.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-[2-(4-methylthiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138569999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).