5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

C27H32N4O3S — CID 53232656

IUPAC5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCOCCN(CCOC)[C@H]1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C27H32N4O3S/c1-18(2)34-25-11-8-19(16-20(25)17-28)26-29-30-27(35-26)23-7-5-6-22-21(23)9-10-24(22)31(12-14-32-3)13-15-33-4/h5-8,11,16,18,24H,9-10,12-15H2,1-4H3/t24-/m0/s1
InChIKeyWRMXZOHKENWBHQ-DEOSSOPVSA-N
MW492.65 g/mol
LogP5.11
Rot. Bonds11

About 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 53232656) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
PubChem CID53232656
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile
SMILESCOCCN(CCOC)[C@H]1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
InChIInChI=1S/C27H32N4O3S/c1-18(2)34-25-11-8-19(16-20(25)17-28)26-29-30-27(35-26)23-7-5-6-22-21(23)9-10-24(22)31(12-14-32-3)13-15-33-4/h5-8,11,16,18,24H,9-10,12-15H2,1-4H3/t24-/m0/s1
InChIKeyWRMXZOHKENWBHQ-DEOSSOPVSA-N
XLogP5.11
TPSA80.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.65
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 53232656) is 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is COCCN(CCOC)[C@H]1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21.
What is the InChIKey of 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is WRMXZOHKENWBHQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-18(2)34-25-11-8-19(16-20(25)17-28)26-29-30-27(35-26)23-7-5-6-22-21(23)9-10-24(22)31(12-14-32-3)13-15-33-4/h5-8,11,16,18,24H,9-10,12-15H2,1-4H3/t24-/m0/s1.
What are the key properties of 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile?
5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 492.65 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S)-1-[bis(2-methoxyethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 53232656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).