N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H35N5O2S — CID 24591414

IUPACN-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1
InChIInChI=1S/C24H35N5O2S/c1-18-10-12-28(13-11-18)23-25-26-24(29(23)16-21-9-6-14-31-21)32-17-22(30)27(3)15-20-8-5-4-7-19(20)2/h4-5,7-8,18,21H,6,9-17H2,1-3H3
InChIKeyHROSWYIKSMJHAX-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.75
Rot. Bonds8

About N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 24591414) has the molecular formula C24H35N5O2S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID24591414
Molecular FormulaC24H35N5O2S
Molecular Weight457.64 g/mol
Exact Mass457.25
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1
InChIInChI=1S/C24H35N5O2S/c1-18-10-12-28(13-11-18)23-25-26-24(29(23)16-21-9-6-14-31-21)32-17-22(30)27(3)15-20-8-5-4-7-19(20)2/h4-5,7-8,18,21H,6,9-17H2,1-3H3
InChIKeyHROSWYIKSMJHAX-UHFFFAOYSA-N
XLogP3.75
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-N-(1-cyclopropylethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112842982
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 42930887
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 24591420
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 4828639
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 24601705
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 46693936
N-(cyclohexylmethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591411
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 24591423
(2R)-2-[[5-(4-methylpiperidin-1-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 42144660
N-(2-methoxyethyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55496895
2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 18144124

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 24591414) is N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccccc1CN(C)C(=O)CSc1nnc(N2CCC(C)CC2)n1CC1CCCO1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is HROSWYIKSMJHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2S/c1-18-10-12-28(13-11-18)23-25-26-24(29(23)16-21-9-6-14-31-21)32-17-22(30)27(3)15-20-8-5-4-7-19(20)2/h4-5,7-8,18,21H,6,9-17H2,1-3H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 457.64 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 24591414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).