N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C19H27N5O2S — CID 46655556

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H27N5O2S/c1-13-6-8-14(9-7-13)17-21-22-18(27)24(17)11-10-16(26)23(5)12-15(25)20-19(2,3)4/h6-9H,10-12H2,1-5H3,(H,20,25)(H,22,27)
InChIKeyFOOVCDHYRDCEMQ-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 46655556) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID46655556
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C19H27N5O2S/c1-13-6-8-14(9-7-13)17-21-22-18(27)24(17)11-10-16(26)23(5)12-15(25)20-19(2,3)4/h6-9H,10-12H2,1-5H3,(H,20,25)(H,22,27)
InChIKeyFOOVCDHYRDCEMQ-UHFFFAOYSA-N
XLogP2.68
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18118208
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-methylpropyl)propanamide
CID 134058033
N-[(4-fluorophenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46474475
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78810543
N-(2-anilino-2-oxoethyl)-N-methyl-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46415256
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24546568
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-phenoxyethyl)propanamide
CID 27822218
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
N'-[3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274661
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-2-ylpropanamide
CID 35035254

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 46655556) is N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)CC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is FOOVCDHYRDCEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-13-6-8-14(9-7-13)17-21-22-18(27)24(17)11-10-16(26)23(5)12-15(25)20-19(2,3)4/h6-9H,10-12H2,1-5H3,(H,20,25)(H,22,27).
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 389.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 46655556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).