N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide

C22H23N5O4S — CID 24658136

IUPACN-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)c3ccccc3NC(=O)c3cccs3)CC2)no1
InChIInChI=1S/C22H23N5O4S/c1-15-13-19(25-31-15)24-20(28)14-26-8-10-27(11-9-26)22(30)16-5-2-3-6-17(16)23-21(29)18-7-4-12-32-18/h2-7,12-13H,8-11,14H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyZZXFPLHQEOTTPG-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.69
Rot. Bonds6

About N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide

N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide (PubChem CID 24658136) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
PubChem CID24658136
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)c3ccccc3NC(=O)c3cccs3)CC2)no1
InChIInChI=1S/C22H23N5O4S/c1-15-13-19(25-31-15)24-20(28)14-26-8-10-27(11-9-26)22(30)16-5-2-3-6-17(16)23-21(29)18-7-4-12-32-18/h2-7,12-13H,8-11,14H2,1H3,(H,23,29)(H,24,25,28)
InChIKeyZZXFPLHQEOTTPG-UHFFFAOYSA-N
XLogP2.69
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide (CID 24658136) is N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)CN2CCN(C(=O)c3ccccc3NC(=O)c3cccs3)CC2)no1.
What is the InChIKey of N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide?
The InChIKey is ZZXFPLHQEOTTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-15-13-19(25-31-15)24-20(28)14-26-8-10-27(11-9-26)22(30)16-5-2-3-6-17(16)23-21(29)18-7-4-12-32-18/h2-7,12-13H,8-11,14H2,1H3,(H,23,29)(H,24,25,28).
What are the key properties of N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide?
N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 24658136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).