2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid

C23H22N4O3S — CID 53233665

IUPAC2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NCC(=O)O)s2)cc1C#N
InChIInChI=1S/C23H22N4O3S/c1-13(2)30-20-9-6-14(10-15(20)11-24)22-26-27-23(31-22)18-5-3-4-17-16(18)7-8-19(17)25-12-21(28)29/h3-6,9-10,13,19,25H,7-8,12H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyVPWGVDWUCBXEJW-IBGZPJMESA-N
MW434.52 g/mol
LogP4.19
Rot. Bonds7

About 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid

2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (PubChem CID 53233665) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
PubChem CID53233665
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NCC(=O)O)s2)cc1C#N
InChIInChI=1S/C23H22N4O3S/c1-13(2)30-20-9-6-14(10-15(20)11-24)22-26-27-23(31-22)18-5-3-4-17-16(18)7-8-19(17)25-12-21(28)29/h3-6,9-10,13,19,25H,7-8,12H2,1-2H3,(H,28,29)/t19-/m0/s1
InChIKeyVPWGVDWUCBXEJW-IBGZPJMESA-N
XLogP4.19
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The IUPAC name of 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid (CID 53233665) is 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The canonical SMILES for 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CC[C@@H]4NCC(=O)O)s2)cc1C#N.
What is the InChIKey of 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
The InChIKey is VPWGVDWUCBXEJW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-13(2)30-20-9-6-14(10-15(20)11-24)22-26-27-23(31-22)18-5-3-4-17-16(18)7-8-19(17)25-12-21(28)29/h3-6,9-10,13,19,25H,7-8,12H2,1-2H3,(H,28,29)/t19-/m0/s1.
What are the key properties of 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid?
2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid has a molecular weight of 434.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]amino]acetic acid is sourced from PubChem (CID 53233665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).