N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

C24H24N4O3S — CID 135566884

IUPACN-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)
InChIKeyMCMCBDOVNWSRNM-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.78
Rot. Bonds7

About N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide

N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (PubChem CID 135566884) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
PubChem CID135566884
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC NameN-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
SMILESN#Cc1ccc(OC2CCC(NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)
InChIKeyMCMCBDOVNWSRNM-UHFFFAOYSA-N
XLogP3.78
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide (CID 135566884) is N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is N#Cc1ccc(OC2CCC(NC(=O)CCSc3nc4ccccc4c(=O)[nH]3)CC2)cc1.
What is the InChIKey of N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
The InChIKey is MCMCBDOVNWSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30).
What are the key properties of N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide?
N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide has a molecular weight of 448.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135566884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).