tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate

C25H32N4O4S — CID 146366376

IUPACtert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Nc2csc(-c3ccc(C4=CCOCC4)cc3)n2)C1
InChIInChI=1S/C25H32N4O4S/c1-25(2,3)33-24(31)29-12-4-5-20(15-29)26-23(30)28-21-16-34-22(27-21)19-8-6-17(7-9-19)18-10-13-32-14-11-18/h6-10,16,20H,4-5,11-15H2,1-3H3,(H2,26,28,30)/t20-/m0/s1
InChIKeyNZQIVYIZZGKKOW-FQEVSTJZSA-N
MW484.62 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 146366376) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
PubChem CID146366376
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Nametert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Nc2csc(-c3ccc(C4=CCOCC4)cc3)n2)C1
InChIInChI=1S/C25H32N4O4S/c1-25(2,3)33-24(31)29-12-4-5-20(15-29)26-23(30)28-21-16-34-22(27-21)19-8-6-17(7-9-19)18-10-13-32-14-11-18/h6-10,16,20H,4-5,11-15H2,1-3H3,(H2,26,28,30)/t20-/m0/s1
InChIKeyNZQIVYIZZGKKOW-FQEVSTJZSA-N
XLogP5.13
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (CID 146366376) is tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)Nc2csc(-c3ccc(C4=CCOCC4)cc3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is NZQIVYIZZGKKOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-25(2,3)33-24(31)29-12-4-5-20(15-29)26-23(30)28-21-16-34-22(27-21)19-8-6-17(7-9-19)18-10-13-32-14-11-18/h6-10,16,20H,4-5,11-15H2,1-3H3,(H2,26,28,30)/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 146366376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).