N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide

C21H21N5O2S — CID 162675457

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4sccc34)cc2)no1
InChIInChI=1S/C21H21N5O2S/c1-21(2,3)16-11-17(26-28-16)25-18(27)10-13-4-6-14(7-5-13)24-19-15-8-9-29-20(15)23-12-22-19/h4-9,11-12H,10H2,1-3H3,(H,22,23,24)(H,25,26,27)
InChIKeyODNRJEURENTAMX-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.90
Rot. Bonds5

About N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide (PubChem CID 162675457) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
PubChem CID162675457
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4sccc34)cc2)no1
InChIInChI=1S/C21H21N5O2S/c1-21(2,3)16-11-17(26-28-16)25-18(27)10-13-4-6-14(7-5-13)24-19-15-8-9-29-20(15)23-12-22-19/h4-9,11-12H,10H2,1-3H3,(H,22,23,24)(H,25,26,27)
InChIKeyODNRJEURENTAMX-UHFFFAOYSA-N
XLogP4.90
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Notum pectinacetylesterase-1
CID 859554
N-(5-methyl-1,2-oxazol-3-yl)-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 2567379
N-(5-methyl-1,2-oxazol-3-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607885
N-(5-methyl-1,2-oxazol-3-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2612492
2-(2-Isopropyl-7-methyl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 3200141
2,5-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-4-(N-methyl-4-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23734246
N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]heptanediamide
CID 118715740
N'-hydroxy-N-[4-(4-methylanilino)thieno[2,3-d]pyrimidin-6-yl]octanediamide
CID 118715741
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[(6-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 162644443
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 162668446
Ret-IN-19
CID 162672262
2-(2-Ethyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 645193

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide (CID 162675457) is N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide is CC(C)(C)c1cc(NC(=O)Cc2ccc(Nc3ncnc4sccc34)cc2)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The InChIKey is ODNRJEURENTAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-21(2,3)16-11-17(26-28-16)25-18(27)10-13-4-6-14(7-5-13)24-19-15-8-9-29-20(15)23-12-22-19/h4-9,11-12H,10H2,1-3H3,(H,22,23,24)(H,25,26,27).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-2-[4-(thieno[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide is sourced from PubChem (CID 162675457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).