N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide

C22H23N5O5S — CID 41020057

IUPACN-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCc2ccccc2[N+](=O)[O-])n1C
InChIInChI=1S/C22H23N5O5S/c1-13(2)19(23-21(28)14-8-9-17-18(10-14)32-12-31-17)20-24-25-22(26(20)3)33-11-15-6-4-5-7-16(15)27(29)30/h4-10,13,19H,11-12H2,1-3H3,(H,23,28)/t19-/m0/s1
InChIKeyKBWGOMYAPSFFFK-IBGZPJMESA-N
MW469.52 g/mol
LogP3.87
Rot. Bonds8

About N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 41020057) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
PubChem CID41020057
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC NameN-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCc2ccccc2[N+](=O)[O-])n1C
InChIInChI=1S/C22H23N5O5S/c1-13(2)19(23-21(28)14-8-9-17-18(10-14)32-12-31-17)20-24-25-22(26(20)3)33-11-15-6-4-5-7-16(15)27(29)30/h4-10,13,19H,11-12H2,1-3H3,(H,23,28)/t19-/m0/s1
InChIKeyKBWGOMYAPSFFFK-IBGZPJMESA-N
XLogP3.87
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-1-[4-methyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 4307840
N-[(1R)-1-[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 41020043
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 4312406
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 3947381
N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 2966202
N-[1-[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 4307535
N-[1-[4-ethyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 3448239
3-methyl-N-[2-methyl-1-[4-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 4291989
N-[(1S)-1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126142842
4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(3-nitrobenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126147411
N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 3283420
N-[1-[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 3482926

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide (CID 41020057) is N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is CC(C)[C@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc(SCc2ccccc2[N+](=O)[O-])n1C.
What is the InChIKey of N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KBWGOMYAPSFFFK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-13(2)19(23-21(28)14-8-9-17-18(10-14)32-12-31-17)20-24-25-22(26(20)3)33-11-15-6-4-5-7-16(15)27(29)30/h4-10,13,19H,11-12H2,1-3H3,(H,23,28)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-[4-methyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 41020057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).