N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide

C25H24ClN5O3S — CID 131954174

IUPACN-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide
SMILESO=C(CCSC1=NC(=O)C2C=CC=CC2=N1)NC1CCC(c2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C25H24ClN5O3S/c26-17-9-5-15(6-10-17)23-30-31-24(34-23)16-7-11-18(12-8-16)27-21(32)13-14-35-25-28-20-4-2-1-3-19(20)22(33)29-25/h1-6,9-10,16,18-19H,7-8,11-14H2,(H,27,32)
InChIKeyBTRBAKXXQAMEJP-UHFFFAOYSA-N
MW510.02 g/mol
LogP4.74
Rot. Bonds6

About N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide

N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 131954174) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID131954174
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC NameN-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide
SMILESO=C(CCSC1=NC(=O)C2C=CC=CC2=N1)NC1CCC(c2nnc(-c3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C25H24ClN5O3S/c26-17-9-5-15(6-10-17)23-30-31-24(34-23)16-7-11-18(12-8-16)27-21(32)13-14-35-25-28-20-4-2-1-3-19(20)22(33)29-25/h1-6,9-10,16,18-19H,7-8,11-14H2,(H,27,32)
InChIKeyBTRBAKXXQAMEJP-UHFFFAOYSA-N
XLogP4.74
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide (CID 131954174) is N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide is O=C(CCSC1=NC(=O)C2C=CC=CC2=N1)NC1CCC(c2nnc(-c3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is BTRBAKXXQAMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c26-17-9-5-15(6-10-17)23-30-31-24(34-23)16-7-11-18(12-8-16)27-21(32)13-14-35-25-28-20-4-2-1-3-19(20)22(33)29-25/h1-6,9-10,16,18-19H,7-8,11-14H2,(H,27,32).
What are the key properties of N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide?
N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 510.02 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]cyclohexyl]-3-[(4-oxo-4aH-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 131954174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).