(3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid

C25H28ClN3O3S — CID 54577160

IUPAC(3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCc1c(CN2CC[C@H](C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C25H28ClN3O3S/c1-4-19-17(13-29-11-10-18(14-29)25(30)31)6-5-7-20(19)24-28-27-23(33-24)16-8-9-22(21(26)12-16)32-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31)/t18-/m0/s1
InChIKeyDUYVZAUJNJWYIK-SFHVURJKSA-N
MW486.04 g/mol
LogP5.78
Rot. Bonds8

About (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 54577160) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID54577160
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
IUPAC Name(3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCc1c(CN2CC[C@H](C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1
InChIInChI=1S/C25H28ClN3O3S/c1-4-19-17(13-29-11-10-18(14-29)25(30)31)6-5-7-20(19)24-28-27-23(33-24)16-8-9-22(21(26)12-16)32-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31)/t18-/m0/s1
InChIKeyDUYVZAUJNJWYIK-SFHVURJKSA-N
XLogP5.78
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 54577160) is (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid is CCc1c(CN2CC[C@H](C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.
What is the InChIKey of (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DUYVZAUJNJWYIK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c1-4-19-17(13-29-11-10-18(14-29)25(30)31)6-5-7-20(19)24-28-27-23(33-24)16-8-9-22(21(26)12-16)32-15(2)3/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31)/t18-/m0/s1.
What are the key properties of (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 486.04 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54577160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).