N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

C22H20N4O3S3 — CID 42376449

IUPACN-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)cs1
InChIInChI=1S/C22H20N4O3S3/c1-12-7-8-18(32-12)20(28)24-15-6-4-5-14(9-15)21-25-16(13(2)29-21)10-23-19(27)17-11-31-22(26-17)30-3/h4-9,11H,10H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyVYAHQWQRJPOQOU-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.38
Rot. Bonds7

About N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide

N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 42376449) has the molecular formula C22H20N4O3S3 and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
PubChem CID42376449
Molecular FormulaC22H20N4O3S3
Molecular Weight484.63 g/mol
Exact Mass484.07
IUPAC NameN-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide
SMILESCSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)cs1
InChIInChI=1S/C22H20N4O3S3/c1-12-7-8-18(32-12)20(28)24-15-6-4-5-14(9-15)21-25-16(13(2)29-21)10-23-19(27)17-11-31-22(26-17)30-3/h4-9,11H,10H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyVYAHQWQRJPOQOU-UHFFFAOYSA-N
XLogP5.38
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide (CID 42376449) is N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is CSc1nc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)cs1.
What is the InChIKey of N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is VYAHQWQRJPOQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S3/c1-12-7-8-18(32-12)20(28)24-15-6-4-5-14(9-15)21-25-16(13(2)29-21)10-23-19(27)17-11-31-22(26-17)30-3/h4-9,11H,10H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide?
N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-[3-[(5-methylthiophene-2-carbonyl)amino]phenyl]-1,3-oxazol-4-yl]methyl]-2-methylsulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42376449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).