N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H29N7OS — CID 51389072

IUPACN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C24H29N7OS/c1-5-14-31-22(16-25-20-10-6-18(2)7-11-20)27-29-24(31)33-17-23(32)28-26-15-19-8-12-21(13-9-19)30(3)4/h5-13,15,25H,1,14,16-17H2,2-4H3,(H,28,32)/b26-15-
InChIKeyRNFUGXIWDYAQPO-YSMPRRRNSA-N
MW463.61 g/mol
LogP3.69
Rot. Bonds11

About N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 51389072) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID51389072
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC NameN-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C24H29N7OS/c1-5-14-31-22(16-25-20-10-6-18(2)7-11-20)27-29-24(31)33-17-23(32)28-26-15-19-8-12-21(13-9-19)30(3)4/h5-13,15,25H,1,14,16-17H2,2-4H3,(H,28,32)/b26-15-
InChIKeyRNFUGXIWDYAQPO-YSMPRRRNSA-N
XLogP3.69
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19577348
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1028098
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 5454837
2-[[5-(anilinomethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1225216
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135533732
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(6-methyl-2-pyridinyl)methylideneamino]acetamide
CID 51389057
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-3-ylmethylideneamino)acetamide
CID 5209153
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(4-methylanilino)acetamide;hydrochloride
CID 163329045
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125359
2-[[5-[(4-iodoanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methylideneamino]acetamide
CID 999804
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6867512
N-[(5-benzylsulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl)methyl]-4-methylaniline
CID 1012320

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 51389072) is N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)N/N=C\c1ccc(N(C)C)cc1.
What is the InChIKey of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RNFUGXIWDYAQPO-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-5-14-31-22(16-25-20-10-6-18(2)7-11-20)27-29-24(31)33-17-23(32)28-26-15-19-8-12-21(13-9-19)30(3)4/h5-13,15,25H,1,14,16-17H2,2-4H3,(H,28,32)/b26-15-.
What are the key properties of N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.61 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-[(4-methylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 51389072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).