N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide

C25H29N5O3S — CID 140682713

IUPACN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(c2nnc(-c3ccccc3)o2)C(Sc2nc3c(c(=O)[nH]2)CCCC3)C1
InChIInChI=1S/C25H29N5O3S/c1-2-21(31)26-16-12-13-18(24-30-29-23(33-24)15-8-4-3-5-9-15)20(14-16)34-25-27-19-11-7-6-10-17(19)22(32)28-25/h3-5,8-9,16,18,20H,2,6-7,10-14H2,1H3,(H,26,31)(H,27,28,32)
InChIKeyMJSVQWZLCNBFJJ-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.02
Rot. Bonds6

About N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide

N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (PubChem CID 140682713) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
PubChem CID140682713
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(c2nnc(-c3ccccc3)o2)C(Sc2nc3c(c(=O)[nH]2)CCCC3)C1
InChIInChI=1S/C25H29N5O3S/c1-2-21(31)26-16-12-13-18(24-30-29-23(33-24)15-8-4-3-5-9-15)20(14-16)34-25-27-19-11-7-6-10-17(19)22(32)28-25/h3-5,8-9,16,18,20H,2,6-7,10-14H2,1H3,(H,26,31)(H,27,28,32)
InChIKeyMJSVQWZLCNBFJJ-UHFFFAOYSA-N
XLogP4.02
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide with MolForge

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Related Compounds

3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-[6-(5-phenyl-1,3,4-oxadiazol-2-yl)spiro[2.5]octan-2-yl]propanamide
CID 144584551
3-[(1-oxo-2H-isoquinolin-3-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide
CID 76685129
N-cyclohexyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135773967
2-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]acetamide
CID 131954147
N-(2-ethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135522125
ethyl 2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-2-phenylacetate
CID 135505106
2-[[(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 135747736
N-(2-cyanophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135747742
(2S)-N-cyclopropyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 7459294
2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 135594975
N-[(1R)-1-cyclopropylethyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136758012
methyl 2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135530957

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The IUPAC name of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide (CID 140682713) is N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide.
What is the SMILES notation for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The canonical SMILES for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is CCC(=O)NC1CCC(c2nnc(-c3ccccc3)o2)C(Sc2nc3c(c(=O)[nH]2)CCCC3)C1.
What is the InChIKey of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
The InChIKey is MJSVQWZLCNBFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-2-21(31)26-16-12-13-18(24-30-29-23(33-24)15-8-4-3-5-9-15)20(14-16)34-25-27-19-11-7-6-10-17(19)22(32)28-25/h3-5,8-9,16,18,20H,2,6-7,10-14H2,1H3,(H,26,31)(H,27,28,32).
What are the key properties of N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide?
N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide has a molecular weight of 479.61 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclohexyl]propanamide is sourced from PubChem (CID 140682713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).