2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole

C20H23N5O3S2 — CID 89215528

IUPAC2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)s2)cc1N
InChIInChI=1S/C20H23N5O3S2/c1-11(2)28-18-9-6-12(10-16(18)21)19-23-24-20(29-19)15-5-3-4-14-13(15)7-8-17(14)25-30(22,26)27/h3-6,9-11,17,25H,7-8,21H2,1-2H3,(H2,22,26,27)/t17-/m0/s1
InChIKeyLOVXYIZDVXKZEO-KRWDZBQOSA-N
MW445.57 g/mol
LogP3.02
Rot. Bonds6

About 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole

2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole (PubChem CID 89215528) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
PubChem CID89215528
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)s2)cc1N
InChIInChI=1S/C20H23N5O3S2/c1-11(2)28-18-9-6-12(10-16(18)21)19-23-24-20(29-19)15-5-3-4-14-13(15)7-8-17(14)25-30(22,26)27/h3-6,9-11,17,25H,7-8,21H2,1-2H3,(H2,22,26,27)/t17-/m0/s1
InChIKeyLOVXYIZDVXKZEO-KRWDZBQOSA-N
XLogP3.02
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole (CID 89215528) is 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)s2)cc1N.
What is the InChIKey of 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
The InChIKey is LOVXYIZDVXKZEO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-11(2)28-18-9-6-12(10-16(18)21)19-23-24-20(29-19)15-5-3-4-14-13(15)7-8-17(14)25-30(22,26)27/h3-6,9-11,17,25H,7-8,21H2,1-2H3,(H2,22,26,27)/t17-/m0/s1.
What are the key properties of 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole?
2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole has a molecular weight of 445.57 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-propan-2-yloxyphenyl)-5-[(1S)-1-(sulfamoylamino)-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 89215528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).