5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine

C18H25N5O4S3 — CID 24525953

IUPAC5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(Sc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C18H25N5O4S3/c1-18(2,3)19-16-20-21-17(29-16)28-15-9-8-13(12-14(15)23(24)25)30(26,27)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeyPCBURCRFINPPII-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.37
Rot. Bonds6

About 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine

5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine (PubChem CID 24525953) has the molecular formula C18H25N5O4S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
PubChem CID24525953
Molecular FormulaC18H25N5O4S3
Molecular Weight471.63 g/mol
Exact Mass471.11
IUPAC Name5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine
SMILESCC(C)(C)Nc1nnc(Sc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C18H25N5O4S3/c1-18(2,3)19-16-20-21-17(29-16)28-15-9-8-13(12-14(15)23(24)25)30(26,27)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11H2,1-3H3,(H,19,20)
InChIKeyPCBURCRFINPPII-UHFFFAOYSA-N
XLogP4.37
TPSA118.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.37
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

N-tert-butyl-5-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 24525961
2-[4-methyl-2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46673177
4-methyl-3-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanyl-1,2,4-triazole
CID 4780644
1-[3-nitro-4-(1-propan-2-yltetrazol-5-yl)sulfanylphenyl]sulfonylazepane
CID 24508543
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-cyclohexyl-5-(2-nitro-4-piperidin-1-ylsulfonylphenyl)sulfanyl-1,3,4-oxadiazole
CID 29107164
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
2-methyl-5-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 2228043
4-[[5-(3-ethoxypropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-3-nitrobenzenesulfonamide
CID 24623855
N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133337287
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024

Frequently Asked Questions

What is the IUPAC name of 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine (CID 24525953) is 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine is CC(C)(C)Nc1nnc(Sc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine?
The InChIKey is PCBURCRFINPPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S3/c1-18(2,3)19-16-20-21-17(29-16)28-15-9-8-13(12-14(15)23(24)25)30(26,27)22-10-6-4-5-7-11-22/h8-9,12H,4-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine?
5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine has a molecular weight of 471.63 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanyl-N-tert-butyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24525953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).