N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide

C17H16N6O4S — CID 135541107

IUPACN-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESCc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[nH]2)no1
InChIInChI=1S/C17H16N6O4S/c1-9-7-11(23-27-9)19-12(24)8-28-17-21-14(18)13(16(26)22-17)20-15(25)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,20,25)(H,19,23,24)(H3,18,21,22,26)
InChIKeyQVJSRSNIYWNWQJ-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.63
Rot. Bonds6

About N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide

N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide (PubChem CID 135541107) has the molecular formula C17H16N6O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
PubChem CID135541107
Molecular FormulaC17H16N6O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC NameN-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
SMILESCc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[nH]2)no1
InChIInChI=1S/C17H16N6O4S/c1-9-7-11(23-27-9)19-12(24)8-28-17-21-14(18)13(16(26)22-17)20-15(25)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,20,25)(H,19,23,24)(H3,18,21,22,26)
InChIKeyQVJSRSNIYWNWQJ-UHFFFAOYSA-N
XLogP1.63
TPSA156.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)benzamide
CID 11485752
Benzamide, N-(5-methyl-3-isoxazolyl)-
CID 569560
2-(6-Amino-4-oxo-1-m-tolyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 651484
2-[(3-cyclopentyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 1305053
2-{[6-amino-1-(3-methylphenyl)-4-oxo-1,4-dihydro-2-pyrimidinyl]thio}-N-(5-methyl-3-isoxazolyl)butanamide
CID 2941476
2-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 135420430
(2S)-1-benzoyl-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
CID 46872383
4-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 2292954
1H-2-Benzothiopyran-3-carboxamide, N-(5-methyl-3-isoxazolyl)-1-oxo-
CID 699992
3-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 807780
2-(ethylthio)-N-(5-methyl-3-isoxazolyl)benzamide
CID 970322
N-(5-Methyl-isoxazol-3-yl)-4-propionylamino-benzamide
CID 1085285

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The IUPAC name of N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide (CID 135541107) is N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide.
What is the SMILES notation for N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The canonical SMILES for N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide is Cc1cc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3)c(=O)[nH]2)no1.
What is the InChIKey of N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
The InChIKey is QVJSRSNIYWNWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4S/c1-9-7-11(23-27-9)19-12(24)8-28-17-21-14(18)13(16(26)22-17)20-15(25)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,20,25)(H,19,23,24)(H3,18,21,22,26).
What are the key properties of N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide?
N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide has a molecular weight of 400.42 g/mol, XLogP of 1.63, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide is sourced from PubChem (CID 135541107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).