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

C26H35N5O4S — CID 131954169

IUPACN-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCOc1cccc(-c2nnc(C3CCC(NC(=O)CCSC4NC(=O)C5CCCCC5N4)CC3)o2)c1
InChIInChI=1S/C26H35N5O4S/c1-34-19-6-4-5-17(15-19)25-31-30-24(35-25)16-9-11-18(12-10-16)27-22(32)13-14-36-26-28-21-8-3-2-7-20(21)23(33)29-26/h4-6,15-16,18,20-21,26,28H,2-3,7-14H2,1H3,(H,27,32)(H,29,33)
InChIKeyWBJZLTCGSNLDND-UHFFFAOYSA-N
MW513.66 g/mol
LogP3.57
Rot. Bonds8

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

N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 131954169) has the molecular formula C26H35N5O4S and a molecular weight of 513.66 g/mol. Its IUPAC name is N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID131954169
Molecular FormulaC26H35N5O4S
Molecular Weight513.66 g/mol
Exact Mass513.24
IUPAC NameN-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide
SMILESCOc1cccc(-c2nnc(C3CCC(NC(=O)CCSC4NC(=O)C5CCCCC5N4)CC3)o2)c1
InChIInChI=1S/C26H35N5O4S/c1-34-19-6-4-5-17(15-19)25-31-30-24(35-25)16-9-11-18(12-10-16)27-22(32)13-14-36-26-28-21-8-3-2-7-20(21)23(33)29-26/h4-6,15-16,18,20-21,26,28H,2-3,7-14H2,1H3,(H,27,32)(H,29,33)
InChIKeyWBJZLTCGSNLDND-UHFFFAOYSA-N
XLogP3.57
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide (CID 131954169) is N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide is COc1cccc(-c2nnc(C3CCC(NC(=O)CCSC4NC(=O)C5CCCCC5N4)CC3)o2)c1.
What is the InChIKey of N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is WBJZLTCGSNLDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S/c1-34-19-6-4-5-17(15-19)25-31-30-24(35-25)16-9-11-18(12-10-16)27-22(32)13-14-36-26-28-21-8-3-2-7-20(21)23(33)29-26/h4-6,15-16,18,20-21,26,28H,2-3,7-14H2,1H3,(H,27,32)(H,29,33).
What are the key properties of N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide?
N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 513.66 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 131954169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).