tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate

C27H38ClN5O3S — CID 68636342

About tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate (PubChem CID 68636342) has the molecular formula C27H38ClN5O3S and a molecular weight of 548.15 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 68636342
• Molecular Formula: C27H38ClN5O3S
• Molecular Weight: 548.15 g/mol
• Exact Mass: 547.24
• IUPAC Name: tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1
• InChI: InChI=1S/C27H38ClN5O3S/c1-27(2,3)36-26(34)33-10-8-32(9-11-33)7-4-21-17-37-25(30-21)23-15-18-14-19(28)16-22(24(18)31-23)29-20-5-12-35-13-6-20/h14-16,20-21,29,31H,4-13,17H2,1-3H3
• InChIKey: IQVUNRAJIXPPIN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 82.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.15
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate (CID 68636342) is tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCC2CSC(c3cc4cc(Cl)cc(NC5CCOCC5)c4[nH]3)=N2)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is IQVUNRAJIXPPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN5O3S/c1-27(2,3)36-26(34)33-10-8-32(9-11-33)7-4-21-17-37-25(30-21)23-15-18-14-19(28)16-22(24(18)31-23)29-20-5-12-35-13-6-20/h14-16,20-21,29,31H,4-13,17H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 548.15 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[5-chloro-7-(oxan-4-ylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68636342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).