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6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C18H23N5O3S2 — CID 75391356

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1ccc(S(=O)(=O)N2CC(Nc3nn4cc(C(C)(C)C)nc4s3)C2)cc1
InChIInChI=1S/C18H23N5O3S2/c1-18(2,3)15-11-23-17(20-15)27-16(21-23)19-12-9-22(10-12)28(24,25)14-7-5-13(26-4)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,19,21)
InChIKeyWEVDVWNNBMEFGM-UHFFFAOYSA-N
MW421.55 g/mol
LogP2.58
Rot. Bonds5

About 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 75391356) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID75391356
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1ccc(S(=O)(=O)N2CC(Nc3nn4cc(C(C)(C)C)nc4s3)C2)cc1
InChIInChI=1S/C18H23N5O3S2/c1-18(2,3)15-11-23-17(20-15)27-16(21-23)19-12-9-22(10-12)28(24,25)14-7-5-13(26-4)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,19,21)
InChIKeyWEVDVWNNBMEFGM-UHFFFAOYSA-N
XLogP2.58
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 75391356) is 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is COc1ccc(S(=O)(=O)N2CC(Nc3nn4cc(C(C)(C)C)nc4s3)C2)cc1.
What is the InChIKey of 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is WEVDVWNNBMEFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-18(2,3)15-11-23-17(20-15)27-16(21-23)19-12-9-22(10-12)28(24,25)14-7-5-13(26-4)6-8-14/h5-8,11-12H,9-10H2,1-4H3,(H,19,21).
What are the key properties of 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 421.55 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 75391356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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