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

C16H16N6O3S2 — CID 40956572

IUPAC(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1nnc(S[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1C
InChIInChI=1S/C16H16N6O3S2/c1-9(27-16-20-19-10(2)21(16)3)14(23)18-15-17-13(8-26-15)11-5-4-6-12(7-11)22(24)25/h4-9H,1-3H3,(H,17,18,23)/t9-/m1/s1
InChIKeyBUGAYBCQCLSRRG-SECBINFHSA-N
MW404.48 g/mol
LogP3.27
Rot. Bonds6

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

(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 40956572) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID40956572
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Name(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
SMILESCc1nnc(S[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1C
InChIInChI=1S/C16H16N6O3S2/c1-9(27-16-20-19-10(2)21(16)3)14(23)18-15-17-13(8-26-15)11-5-4-6-12(7-11)22(24)25/h4-9H,1-3H3,(H,17,18,23)/t9-/m1/s1
InChIKeyBUGAYBCQCLSRRG-SECBINFHSA-N
XLogP3.27
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.27
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-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2409291
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 4858615
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
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 60564202
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 46642116
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 4000799
N-[3-[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899067
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 21169815
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide (CID 40956572) is (2R)-2-[(4,5-dimethyl-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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is Cc1nnc(S[C@H](C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1C.
What is the InChIKey of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is BUGAYBCQCLSRRG-SECBINFHSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c1-9(27-16-20-19-10(2)21(16)3)14(23)18-15-17-13(8-26-15)11-5-4-6-12(7-11)22(24)25/h4-9H,1-3H3,(H,17,18,23)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide?
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 404.48 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 40956572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).