N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide

C16H23N5O2S3 — CID 133387752

IUPACN-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCNc2nn3cc(C(C)(C)C)nc3s2)c(C)s1
InChIInChI=1S/C16H23N5O2S3/c1-10-8-12(11(2)24-10)26(22,23)18-7-6-17-14-20-21-9-13(16(3,4)5)19-15(21)25-14/h8-9,18H,6-7H2,1-5H3,(H,17,20)
InChIKeyYMQCZYVNIFPMCZ-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.16
Rot. Bonds6

About N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide

N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide (PubChem CID 133387752) has the molecular formula C16H23N5O2S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide
PubChem CID133387752
Molecular FormulaC16H23N5O2S3
Molecular Weight413.59 g/mol
Exact Mass413.10
IUPAC NameN-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCNc2nn3cc(C(C)(C)C)nc3s2)c(C)s1
InChIInChI=1S/C16H23N5O2S3/c1-10-8-12(11(2)24-10)26(22,23)18-7-6-17-14-20-21-9-13(16(3,4)5)19-15(21)25-14/h8-9,18H,6-7H2,1-5H3,(H,17,20)
InChIKeyYMQCZYVNIFPMCZ-UHFFFAOYSA-N
XLogP3.16
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-N-(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)ethane-1,2-diamine
CID 133287378
6-tert-butyl-N-(2-ethoxyethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 47054436
2,5-dimethyl-N-[2-(methylamino)ethyl]thiophene-3-sulfonamide
CID 62658925
6-tert-butyl-N-[2-(4-methylpyrazol-1-yl)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133281812
6-tert-butyl-N-[2-(2-methylprop-2-enoxy)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133366326
2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide
CID 133421554
6-tert-butyl-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133271850
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid
CID 104682966
6-tert-butyl-N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133390432
2,5-dimethyl-N-[2-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]thiophene-3-sulfonamide
CID 75515433
2,5-dimethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)thiophene-3-sulfonamide
CID 128971516
3-[[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethylamino]methyl]benzoic acid
CID 122032147

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide?
The IUPAC name of N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide (CID 133387752) is N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide.
What is the SMILES notation for N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide?
The canonical SMILES for N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide is Cc1cc(S(=O)(=O)NCCNc2nn3cc(C(C)(C)C)nc3s2)c(C)s1.
What is the InChIKey of N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide?
The InChIKey is YMQCZYVNIFPMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S3/c1-10-8-12(11(2)24-10)26(22,23)18-7-6-17-14-20-21-9-13(16(3,4)5)19-15(21)25-14/h8-9,18H,6-7H2,1-5H3,(H,17,20).
What are the key properties of N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide?
N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide has a molecular weight of 413.59 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-tert-butylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]ethyl]-2,5-dimethylthiophene-3-sulfonamide is sourced from PubChem (CID 133387752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).