(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

C22H33N5O3S — CID 26361469

IUPAC(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCOc1cccc(-n2c(CNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCCN(C)C)c1
InChIInChI=1S/C22H33N5O3S/c1-22(2)14-16(9-11-30-22)20(28)23-15-19-24-25-21(31-12-10-26(3)4)27(19)17-7-6-8-18(13-17)29-5/h6-8,13,16H,9-12,14-15H2,1-5H3,(H,23,28)/t16-/m1/s1
InChIKeyWSIWNHZUZFLPLP-MRXNPFEDSA-N
MW447.61 g/mol
LogP2.75
Rot. Bonds9

About (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide

(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (PubChem CID 26361469) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
PubChem CID26361469
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
SMILESCOc1cccc(-n2c(CNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCCN(C)C)c1
InChIInChI=1S/C22H33N5O3S/c1-22(2)14-16(9-11-30-22)20(28)23-15-19-24-25-21(31-12-10-26(3)4)27(19)17-7-6-8-18(13-17)29-5/h6-8,13,16H,9-12,14-15H2,1-5H3,(H,23,28)/t16-/m1/s1
InChIKeyWSIWNHZUZFLPLP-MRXNPFEDSA-N
XLogP2.75
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide with MolForge

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Related Compounds

(2R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine-2-carboxamide
CID 42428721
(4R)-N-[[5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 25293273
N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 74781066
N-[2-[5-(cyclohexylmethylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]ethyl]-2,2-dimethyloxane-4-carboxamide
CID 45205274
(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
CID 26342023
(4S)-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 42171044
1-[5-[2-[(1R)-2,2-difluorocyclopropyl]ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 126434108
(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
CID 42166133
(4S)-N-[[4-benzyl-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 26278371
N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide
CID 45239061
N-[[4-(3-methoxyphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 42432536
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The IUPAC name of (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide (CID 26361469) is (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide.
What is the SMILES notation for (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The canonical SMILES for (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is COc1cccc(-n2c(CNC(=O)[C@@H]3CCOC(C)(C)C3)nnc2SCCN(C)C)c1.
What is the InChIKey of (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
The InChIKey is WSIWNHZUZFLPLP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-22(2)14-16(9-11-30-22)20(28)23-15-19-24-25-21(31-12-10-26(3)4)27(19)17-7-6-8-18(13-17)29-5/h6-8,13,16H,9-12,14-15H2,1-5H3,(H,23,28)/t16-/m1/s1.
What are the key properties of (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide?
(4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[5-[2-(dimethylamino)ethylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethyloxane-4-carboxamide is sourced from PubChem (CID 26361469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).