[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid

C29H31N5O4S — CID 71015098

IUPAC[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCCC4N(CC(=O)N3CCCC3)C(=O)O)s2)cc1C#N
InChIInChI=1S/C29H31N5O4S/c1-18(2)38-25-12-11-19(15-20(25)16-30)27-31-32-28(39-27)23-9-5-8-22-21(23)7-6-10-24(22)34(29(36)37)17-26(35)33-13-3-4-14-33/h5,8-9,11-12,15,18,24H,3-4,6-7,10,13-14,17H2,1-2H3,(H,36,37)
InChIKeyRTQBWDWLUAEYLX-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.51
Rot. Bonds7

About [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid

[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid (PubChem CID 71015098) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid.

Molecular Properties

Compound Name[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid
PubChem CID71015098
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC Name[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid
SMILESCC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCCC4N(CC(=O)N3CCCC3)C(=O)O)s2)cc1C#N
InChIInChI=1S/C29H31N5O4S/c1-18(2)38-25-12-11-19(15-20(25)16-30)27-31-32-28(39-27)23-9-5-8-22-21(23)7-6-10-24(22)34(29(36)37)17-26(35)33-13-3-4-14-33/h5,8-9,11-12,15,18,24H,3-4,6-7,10,13-14,17H2,1-2H3,(H,36,37)
InChIKeyRTQBWDWLUAEYLX-UHFFFAOYSA-N
XLogP5.51
TPSA119.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid?
The IUPAC name of [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid (CID 71015098) is [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid.
What is the SMILES notation for [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid?
The canonical SMILES for [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid is CC(C)Oc1ccc(-c2nnc(-c3cccc4c3CCCC4N(CC(=O)N3CCCC3)C(=O)O)s2)cc1C#N.
What is the InChIKey of [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid?
The InChIKey is RTQBWDWLUAEYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-18(2)38-25-12-11-19(15-20(25)16-30)27-31-32-28(39-27)23-9-5-8-22-21(23)7-6-10-24(22)34(29(36)37)17-26(35)33-13-3-4-14-33/h5,8-9,11-12,15,18,24H,3-4,6-7,10,13-14,17H2,1-2H3,(H,36,37).
What are the key properties of [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid?
[5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid has a molecular weight of 545.67 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-(2-oxo-2-pyrrolidin-1-ylethyl)carbamic acid is sourced from PubChem (CID 71015098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).