2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide

C17H20N6O3S — CID 1263160

IUPAC2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnnn1[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H20N6O3S/c1-10-2-5-13(23(25)26)8-14(10)18-16(24)9-27-17-19-20-21-22(17)15-7-11-3-4-12(15)6-11/h2,5,8,11-12,15H,3-4,6-7,9H2,1H3,(H,18,24)/t11-,12+,15+/m1/s1
InChIKeyHGKLHELLRARIHK-XUJVJEKNSA-N
MW388.45 g/mol
LogP2.98
Rot. Bonds6

About 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide

2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 1263160) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID1263160
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnnn1[C@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C17H20N6O3S/c1-10-2-5-13(23(25)26)8-14(10)18-16(24)9-27-17-19-20-21-22(17)15-7-11-3-4-12(15)6-11/h2,5,8,11-12,15H,3-4,6-7,9H2,1H3,(H,18,24)/t11-,12+,15+/m1/s1
InChIKeyHGKLHELLRARIHK-XUJVJEKNSA-N
XLogP2.98
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
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

2-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7323086
N-(2-methyl-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139065
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 2567478
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8723082
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 18098917
N-(2-chloro-5-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 27139007
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 40549952
N-[[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126166382
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428401
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 4674077

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide (CID 1263160) is 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnnn1[C@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is HGKLHELLRARIHK-XUJVJEKNSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-10-2-5-13(23(25)26)8-14(10)18-16(24)9-27-17-19-20-21-22(17)15-7-11-3-4-12(15)6-11/h2,5,8,11-12,15H,3-4,6-7,9H2,1H3,(H,18,24)/t11-,12+,15+/m1/s1.
What are the key properties of 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 388.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]tetrazol-5-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 1263160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).