(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

C17H15N5O3S2 — CID 7760120

IUPAC(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](Sc2nnc(N)s2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S2/c1-10-7-8-12(13(9-10)22(24)25)19-15(23)14(11-5-3-2-4-6-11)26-17-21-20-16(18)27-17/h2-9,14H,1H3,(H2,18,20)(H,19,23)/t14-/m1/s1
InChIKeyJKOTWQBPOREBPN-CQSZACIVSA-N
MW401.47 g/mol
LogP3.81
Rot. Bonds6

About (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (PubChem CID 7760120) has the molecular formula C17H15N5O3S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
PubChem CID7760120
Molecular FormulaC17H15N5O3S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](Sc2nnc(N)s2)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O3S2/c1-10-7-8-12(13(9-10)22(24)25)19-15(23)14(11-5-3-2-4-6-11)26-17-21-20-16(18)27-17/h2-9,14H,1H3,(H2,18,20)(H,19,23)/t14-/m1/s1
InChIKeyJKOTWQBPOREBPN-CQSZACIVSA-N
XLogP3.81
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-N-(4-methyl-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 7365292
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,2-diphenylacetamide
CID 24557252
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)-2-phenylacetamide
CID 41168281
(2R)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7352393
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 16960159
N-(2,5-dimethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 5009446
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55485114
(2R)-2-[[5-(2-methoxy-5-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2417748
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910348
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 46509565
(2R)-N-(4-methyl-2-nitrophenyl)-2-[[(2S)-pentan-2-yl]amino]-2-phenylacetamide
CID 8894248
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7797123

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (CID 7760120) is (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is Cc1ccc(NC(=O)[C@H](Sc2nnc(N)s2)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The InChIKey is JKOTWQBPOREBPN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15N5O3S2/c1-10-7-8-12(13(9-10)22(24)25)19-15(23)14(11-5-3-2-4-6-11)26-17-21-20-16(18)27-17/h2-9,14H,1H3,(H2,18,20)(H,19,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide has a molecular weight of 401.47 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 7760120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).