N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide

C26H29N3O4 — CID 42834702

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC2CC2)c1
InChIInChI=1S/C26H29N3O4/c1-17-3-4-18(2)21(9-17)13-29(12-19-5-6-19)14-25-28-22(15-31-25)26(30)27-11-20-7-8-23-24(10-20)33-16-32-23/h3-4,7-10,15,19H,5-6,11-14,16H2,1-2H3,(H,27,30)
InChIKeyGTAOWIXHTZKNPN-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.36
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42834702) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
PubChem CID42834702
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C)c(CN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC2CC2)c1
InChIInChI=1S/C26H29N3O4/c1-17-3-4-18(2)21(9-17)13-29(12-19-5-6-19)14-25-28-22(15-31-25)26(30)27-11-20-7-8-23-24(10-20)33-16-32-23/h3-4,7-10,15,19H,5-6,11-14,16H2,1-2H3,(H,27,30)
InChIKeyGTAOWIXHTZKNPN-UHFFFAOYSA-N
XLogP4.36
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[cyclopropylmethyl-[(2-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42834726
2-[[1,3-benzodioxol-5-ylmethyl-[(4-methylphenyl)methyl]amino]methyl]-N-[(4-fluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42832158
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 83283019
2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dimethylphenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156251
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832206
2-[[1,3-benzodioxol-5-ylmethyl-[(4-tert-butylphenyl)methyl]amino]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42830812
2-[[1,3-benzodioxol-5-ylmethyl(3-methylbutan-2-yl)amino]methyl]-N-benzyl-1,3-oxazole-4-carboxamide
CID 42831995
N-butan-2-yl-2-[[cyclopropylmethyl-[(2-methylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide
CID 42834723
N-(1,3-benzodioxol-5-ylmethyl)-2-[[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]methyl]-1,3-oxazole-4-carboxamide
CID 46002487
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxybutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051215

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide (CID 42834702) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide is Cc1ccc(C)c(CN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC2CC2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is GTAOWIXHTZKNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-17-3-4-18(2)21(9-17)13-29(12-19-5-6-19)14-25-28-22(15-31-25)26(30)27-11-20-7-8-23-24(10-20)33-16-32-23/h3-4,7-10,15,19H,5-6,11-14,16H2,1-2H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[cyclopropylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42834702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).