tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C27H32N4O2S — CID 155774276

IUPACtert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCc1cc(-c2nccs2)cc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C27H32N4O2S/c1-18-15-20(24-28-11-14-34-24)16-22(29-18)31-12-9-27(10-13-31)17-19-7-5-6-8-21(19)23(27)30-25(32)33-26(2,3)4/h5-8,11,14-16,23H,9-10,12-13,17H2,1-4H3,(H,30,32)/t23-/m1/s1
InChIKeyCSRQZECWZQUGNI-HSZRJFAPSA-N
MW476.65 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 155774276) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
PubChem CID155774276
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Nametert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
SMILESCc1cc(-c2nccs2)cc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C27H32N4O2S/c1-18-15-20(24-28-11-14-34-24)16-22(29-18)31-12-9-27(10-13-31)17-19-7-5-6-8-21(19)23(27)30-25(32)33-26(2,3)4/h5-8,11,14-16,23H,9-10,12-13,17H2,1-4H3,(H,30,32)/t23-/m1/s1
InChIKeyCSRQZECWZQUGNI-HSZRJFAPSA-N
XLogP5.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 155774276) is tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is Cc1cc(-c2nccs2)cc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
The InChIKey is CSRQZECWZQUGNI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-18-15-20(24-28-11-14-34-24)16-22(29-18)31-12-9-27(10-13-31)17-19-7-5-6-8-21(19)23(27)30-25(32)33-26(2,3)4/h5-8,11,14-16,23H,9-10,12-13,17H2,1-4H3,(H,30,32)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?
tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate has a molecular weight of 476.65 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1'-[6-methyl-4-(1,3-thiazol-2-yl)-2-pyridinyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is sourced from PubChem (CID 155774276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).