N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C24H27N5O4S — CID 46825980

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(-n2c(SC(C)C(=O)NCc3ccc4c(c3)OCO4)nnc2N2CCOCC2)c1
InChIInChI=1S/C24H27N5O4S/c1-16-4-3-5-19(12-16)29-23(28-8-10-31-11-9-28)26-27-24(29)34-17(2)22(30)25-14-18-6-7-20-21(13-18)33-15-32-20/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,25,30)
InChIKeySLBWSCWXVNNEDD-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.94
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46825980) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46825980
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(-n2c(SC(C)C(=O)NCc3ccc4c(c3)OCO4)nnc2N2CCOCC2)c1
InChIInChI=1S/C24H27N5O4S/c1-16-4-3-5-19(12-16)29-23(28-8-10-31-11-9-28)26-27-24(29)34-17(2)22(30)25-14-18-6-7-20-21(13-18)33-15-32-20/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,25,30)
InChIKeySLBWSCWXVNNEDD-UHFFFAOYSA-N
XLogP2.94
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46624901
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3955520
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 46826008
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42886886
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18092151
2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide
CID 46826219
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55423230
N-[4-(difluoromethoxy)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826031
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
(2S)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 27970700
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 2627585
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2615819

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46825980) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cccc(-n2c(SC(C)C(=O)NCc3ccc4c(c3)OCO4)nnc2N2CCOCC2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is SLBWSCWXVNNEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-16-4-3-5-19(12-16)29-23(28-8-10-31-11-9-28)26-27-24(29)34-17(2)22(30)25-14-18-6-7-20-21(13-18)33-15-32-20/h3-7,12-13,17H,8-11,14-15H2,1-2H3,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 481.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46825980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).