N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide

C22H29N5OS — CID 55861849

IUPACN-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide
SMILESC=CCn1c(C2CC2)nn(CN2CCC(NC(=O)c3ccccc3C)CC2)c1=S
InChIInChI=1S/C22H29N5OS/c1-3-12-26-20(17-8-9-17)24-27(22(26)29)15-25-13-10-18(11-14-25)23-21(28)19-7-5-4-6-16(19)2/h3-7,17-18H,1,8-15H2,2H3,(H,23,28)
InChIKeyNUIYXKOIWFLZBO-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.64
Rot. Bonds7

About N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide

N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide (PubChem CID 55861849) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide
PubChem CID55861849
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC NameN-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide
SMILESC=CCn1c(C2CC2)nn(CN2CCC(NC(=O)c3ccccc3C)CC2)c1=S
InChIInChI=1S/C22H29N5OS/c1-3-12-26-20(17-8-9-17)24-27(22(26)29)15-25-13-10-18(11-14-25)23-21(28)19-7-5-4-6-16(19)2/h3-7,17-18H,1,8-15H2,2H3,(H,23,28)
InChIKeyNUIYXKOIWFLZBO-UHFFFAOYSA-N
XLogP3.64
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[5-(4-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861590
2-methyl-N-[1-[(1-oxo-4-phenylphthalazin-2-yl)methyl]piperidin-4-yl]benzamide
CID 55861209
5-cyclopropyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 134008896
N-[1-[[5-(1,3-benzodioxol-5-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 55861463
2-[4-[(4-benzyl-3-cyclopropyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 29105999
2-amino-N-(1-prop-2-enylpiperidin-4-yl)benzamide;dihydrochloride
CID 119947092
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548
N-[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 110009371
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
N-cyclopropyl-2-methylbenzamide;hydrochloride
CID 162767207
N-(1-cyclopropylpiperidin-4-yl)-2-methylbenzamide
CID 39974888
N-[1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 17461272

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide (CID 55861849) is N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide is C=CCn1c(C2CC2)nn(CN2CCC(NC(=O)c3ccccc3C)CC2)c1=S.
What is the InChIKey of N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide?
The InChIKey is NUIYXKOIWFLZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-3-12-26-20(17-8-9-17)24-27(22(26)29)15-25-13-10-18(11-14-25)23-21(28)19-7-5-4-6-16(19)2/h3-7,17-18H,1,8-15H2,2H3,(H,23,28).
What are the key properties of N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide?
N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide has a molecular weight of 411.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyclopropyl-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 55861849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).