tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid

C16H18N4O2S — CID 69315886

IUPACtert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc(-c2c[nH]c3ncccc23)cs1)C(=O)O
InChIInChI=1S/C16H18N4O2S/c1-16(2,3)20(15(21)22)8-13-19-12(9-23-13)11-7-18-14-10(11)5-4-6-17-14/h4-7,9H,8H2,1-3H3,(H,17,18)(H,21,22)
InChIKeyPVHIPJPXRZRPOP-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid

tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid (PubChem CID 69315886) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid
PubChem CID69315886
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Nametert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1nc(-c2c[nH]c3ncccc23)cs1)C(=O)O
InChIInChI=1S/C16H18N4O2S/c1-16(2,3)20(15(21)22)8-13-19-12(9-23-13)11-7-18-14-10(11)5-4-6-17-14/h4-7,9H,8H2,1-3H3,(H,17,18)(H,21,22)
InChIKeyPVHIPJPXRZRPOP-UHFFFAOYSA-N
XLogP3.96
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid with MolForge

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Related Compounds

N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 57421983
2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]guanidine
CID 53269660
1-[3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 122135861
3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one
CID 156716733
3-pyridazin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 175782285
N-methoxy-N-methyl-6-oxo-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxamide
CID 156716919
5-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]imidazo[1,5-a]pyridine-6-carboxamide
CID 167836475
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587
2-[3-(2-methoxyethylsulfamoyl)phenyl]-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]acetamide
CID 11605242
2-benzyl-4-(1H-indol-3-yl)-1,3-thiazole
CID 963414
[4-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl-methylcarbamic acid
CID 68925488

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid (CID 69315886) is tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid is CC(C)(C)N(Cc1nc(-c2c[nH]c3ncccc23)cs1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid?
The InChIKey is PVHIPJPXRZRPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-16(2,3)20(15(21)22)8-13-19-12(9-23-13)11-7-18-14-10(11)5-4-6-17-14/h4-7,9H,8H2,1-3H3,(H,17,18)(H,21,22).
What are the key properties of tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid?
tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid has a molecular weight of 330.41 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]carbamic acid is sourced from PubChem (CID 69315886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).