N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine

C20H17N5OS2 — CID 123875441

IUPACN-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(-c2ccc3[nH]cc(-c4csc(C5=CC(C)OC=C5)n4)c3c2)s1
InChIInChI=1S/C20H17N5OS2/c1-11-7-13(5-6-26-11)18-23-17(10-27-18)15-9-22-16-4-3-12(8-14(15)16)19-24-25-20(21-2)28-19/h3-11,22H,1-2H3,(H,21,25)
InChIKeyCMYJZGQZEQNFEO-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.17
Rot. Bonds4

About N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine

N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 123875441) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
PubChem CID123875441
Molecular FormulaC20H17N5OS2
Molecular Weight407.52 g/mol
Exact Mass407.09
IUPAC NameN-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(-c2ccc3[nH]cc(-c4csc(C5=CC(C)OC=C5)n4)c3c2)s1
InChIInChI=1S/C20H17N5OS2/c1-11-7-13(5-6-26-11)18-23-17(10-27-18)15-9-22-16-4-3-12(8-14(15)16)19-24-25-20(21-2)28-19/h3-11,22H,1-2H3,(H,21,25)
InChIKeyCMYJZGQZEQNFEO-UHFFFAOYSA-N
XLogP5.17
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine (CID 123875441) is N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine is CNc1nnc(-c2ccc3[nH]cc(-c4csc(C5=CC(C)OC=C5)n4)c3c2)s1.
What is the InChIKey of N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CMYJZGQZEQNFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c1-11-7-13(5-6-26-11)18-23-17(10-27-18)15-9-22-16-4-3-12(8-14(15)16)19-24-25-20(21-2)28-19/h3-11,22H,1-2H3,(H,21,25).
What are the key properties of N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine?
N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 407.52 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[3-[2-(2-methyl-2H-pyran-4-yl)-1,3-thiazol-4-yl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 123875441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).