tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

C22H30N4O4S2 — CID 52502675

IUPACtert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1Cc2cc(-c3csc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H30N4O4S2/c1-15-12-17-13-16(6-7-19(17)26(15)32(5,28)29)18-14-31-20(23-18)24-8-10-25(11-9-24)21(27)30-22(2,3)4/h6-7,13-15H,8-12H2,1-5H3/t15-/m0/s1
InChIKeyZCYLCOIDTSDWIU-HNNXBMFYSA-N
MW478.64 g/mol
LogP3.58
Rot. Bonds3

About tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 52502675) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID52502675
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Nametert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESC[C@H]1Cc2cc(-c3csc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H30N4O4S2/c1-15-12-17-13-16(6-7-19(17)26(15)32(5,28)29)18-14-31-20(23-18)24-8-10-25(11-9-24)21(27)30-22(2,3)4/h6-7,13-15H,8-12H2,1-5H3/t15-/m0/s1
InChIKeyZCYLCOIDTSDWIU-HNNXBMFYSA-N
XLogP3.58
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate 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 tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 52502675) is tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is C[C@H]1Cc2cc(-c3csc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)ccc2N1S(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is ZCYLCOIDTSDWIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-15-12-17-13-16(6-7-19(17)26(15)32(5,28)29)18-14-31-20(23-18)24-8-10-25(11-9-24)21(27)30-22(2,3)4/h6-7,13-15H,8-12H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 478.64 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 52502675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).