(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

C21H18N6O3S2 — CID 2409291

IUPAC(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H18N6O3S2/c1-13(32-21-25-24-18(26(21)2)14-7-4-3-5-8-14)19(28)23-20-22-17(12-31-20)15-9-6-10-16(11-15)27(29)30/h3-13H,1-2H3,(H,22,23,28)/t13-/m1/s1
InChIKeyQSHGRCJPZSNNLO-CYBMUJFWSA-N
MW466.55 g/mol
LogP4.63
Rot. Bonds7

About (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide

(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 2409291) has the molecular formula C21H18N6O3S2 and a molecular weight of 466.55 g/mol. Its IUPAC name is (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID2409291
Molecular FormulaC21H18N6O3S2
Molecular Weight466.55 g/mol
Exact Mass466.09
IUPAC Name(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H18N6O3S2/c1-13(32-21-25-24-18(26(21)2)14-7-4-3-5-8-14)19(28)23-20-22-17(12-31-20)15-9-6-10-16(11-15)27(29)30/h3-13H,1-2H3,(H,22,23,28)/t13-/m1/s1
InChIKeyQSHGRCJPZSNNLO-CYBMUJFWSA-N
XLogP4.63
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.63
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

(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 40956572
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 4858615
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 60564202
2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 55445067
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23743450
(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 40956577
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 46642116
(2R)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 1304361
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
2-[[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895047
(2S)-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2603126
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126142885

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 2409291) is (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is C[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is QSHGRCJPZSNNLO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18N6O3S2/c1-13(32-21-25-24-18(26(21)2)14-7-4-3-5-8-14)19(28)23-20-22-17(12-31-20)15-9-6-10-16(11-15)27(29)30/h3-13H,1-2H3,(H,22,23,28)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
(2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 466.55 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 2409291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).