(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide

C17H21N5O4S — CID 7877217

IUPAC(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc2n1CCCCC2
InChIInChI=1S/C17H21N5O4S/c1-11(27-17-20-19-15-6-4-3-5-9-21(15)17)16(23)18-13-8-7-12(22(24)25)10-14(13)26-2/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,23)/t11-/m0/s1
InChIKeyOEUDIRJNIIOWMK-NSHDSACASA-N
MW391.45 g/mol
LogP3.04
Rot. Bonds6

About (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide

(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide (PubChem CID 7877217) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
PubChem CID7877217
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc2n1CCCCC2
InChIInChI=1S/C17H21N5O4S/c1-11(27-17-20-19-15-6-4-3-5-9-21(15)17)16(23)18-13-8-7-12(22(24)25)10-14(13)26-2/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,23)/t11-/m0/s1
InChIKeyOEUDIRJNIIOWMK-NSHDSACASA-N
XLogP3.04
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.04
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

(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-N-(2,3,4-trifluorophenyl)propanamide
CID 7877190
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609151
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46646680
(2R)-N-(3,5-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7876650
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
methyl 3-(azepan-1-yl)-4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 45136765
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 9055678
N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 19653667
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
(2S)-N-quinolin-5-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 31107839
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 9143973
N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 17420061

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide (CID 7877217) is (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)Sc1nnc2n1CCCCC2.
What is the InChIKey of (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
The InChIKey is OEUDIRJNIIOWMK-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-11(27-17-20-19-15-6-4-3-5-9-21(15)17)16(23)18-13-8-7-12(22(24)25)10-14(13)26-2/h7-8,10-11H,3-6,9H2,1-2H3,(H,18,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide?
(2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide has a molecular weight of 391.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide is sourced from PubChem (CID 7877217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).