tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate

C16H19N5O3S — CID 155599668

IUPACtert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate
SMILESCc1csc(-c2cnc3[nH]ccc3c2NONC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H19N5O3S/c1-9-8-25-14(19-9)11-7-18-13-10(5-6-17-13)12(11)20-24-21-15(22)23-16(2,3)4/h5-8H,1-4H3,(H,21,22)(H2,17,18,20)
InChIKeyJUGUIWOIQQHDOM-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.78
Rot. Bonds4

About tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate

tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate (PubChem CID 155599668) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate
PubChem CID155599668
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Nametert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate
SMILESCc1csc(-c2cnc3[nH]ccc3c2NONC(=O)OC(C)(C)C)n1
InChIInChI=1S/C16H19N5O3S/c1-9-8-25-14(19-9)11-7-18-13-10(5-6-17-13)12(11)20-24-21-15(22)23-16(2,3)4/h5-8H,1-4H3,(H,21,22)(H2,17,18,20)
InChIKeyJUGUIWOIQQHDOM-UHFFFAOYSA-N
XLogP3.78
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 87482409
5-(2-amino-4-pyridinyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166627251
N-(4-(benzo[d]thiazol-2-yl)phenyl)-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 44564791
4-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 156017906
tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 24861181
2-methyl-N-[3-[5-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 89630052
US11447505, Example E159
CID 165156446
US11447505, Example E158
CID 165156502
(2R)-2-amino-4-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-2-yl]pentanamide
CID 165404749
US11420966, Example 35
CID 155254032
US11420966, Example 1
CID 155254089
5,6-diethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-4H-pyridazin-3-one
CID 169423118

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate?
The IUPAC name of tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate (CID 155599668) is tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate.
What is the SMILES notation for tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate?
The canonical SMILES for tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate is Cc1csc(-c2cnc3[nH]ccc3c2NONC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate?
The InChIKey is JUGUIWOIQQHDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-9-8-25-14(19-9)11-7-18-13-10(5-6-17-13)12(11)20-24-21-15(22)23-16(2,3)4/h5-8H,1-4H3,(H,21,22)(H2,17,18,20).
What are the key properties of tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate?
tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate has a molecular weight of 361.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(4-methyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxycarbamate is sourced from PubChem (CID 155599668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).