(3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione

C22H25FN4O2S — CID 14151995

IUPAC(3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
SMILESCCCCn1cc([C@@H](C)[C@H]2NC(=O)[C@@H](Cc3cscn3)NC2=O)c2cc(F)ccc21
InChIInChI=1S/C22H25FN4O2S/c1-3-4-7-27-10-17(16-8-14(23)5-6-19(16)27)13(2)20-22(29)25-18(21(28)26-20)9-15-11-30-12-24-15/h5-6,8,10-13,18,20H,3-4,7,9H2,1-2H3,(H,25,29)(H,26,28)/t13-,18-,20-/m1/s1
InChIKeyIKTJEQRZYCYUKM-CFSSXQINSA-N
MW428.53 g/mol
LogP3.37
Rot. Bonds7

About (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione

(3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione (PubChem CID 14151995) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
PubChem CID14151995
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name(3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
SMILESCCCCn1cc([C@@H](C)[C@H]2NC(=O)[C@@H](Cc3cscn3)NC2=O)c2cc(F)ccc21
InChIInChI=1S/C22H25FN4O2S/c1-3-4-7-27-10-17(16-8-14(23)5-6-19(16)27)13(2)20-22(29)25-18(21(28)26-20)9-15-11-30-12-24-15/h5-6,8,10-13,18,20H,3-4,7,9H2,1-2H3,(H,25,29)(H,26,28)/t13-,18-,20-/m1/s1
InChIKeyIKTJEQRZYCYUKM-CFSSXQINSA-N
XLogP3.37
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione (CID 14151995) is (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione is CCCCn1cc([C@@H](C)[C@H]2NC(=O)[C@@H](Cc3cscn3)NC2=O)c2cc(F)ccc21.
What is the InChIKey of (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
The InChIKey is IKTJEQRZYCYUKM-CFSSXQINSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-3-4-7-27-10-17(16-8-14(23)5-6-19(16)27)13(2)20-22(29)25-18(21(28)26-20)9-15-11-30-12-24-15/h5-6,8,10-13,18,20H,3-4,7,9H2,1-2H3,(H,25,29)(H,26,28)/t13-,18-,20-/m1/s1.
What are the key properties of (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione?
(3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione has a molecular weight of 428.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[(1R)-1-(1-butyl-5-fluoroindol-3-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 14151995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).