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

C25H31ClN4O4S — CID 146366346

IUPACtert-butyl (3S)-3-[[2-[3-chloro-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)c(Cl)c3)n2)C1
InChIInChI=1S/C25H31ClN4O4S/c1-25(2,3)34-24(32)30-10-4-5-18(14-30)27-23(31)29-21-15-35-22(28-21)17-6-7-19(20(26)13-17)16-8-11-33-12-9-16/h6-8,13,15,18H,4-5,9-12,14H2,1-3H3,(H2,27,29,31)/t18-/m0/s1
InChIKeyYGZHWFQLESZVKB-SFHVURJKSA-N
MW519.07 g/mol
LogP5.79
Rot. Bonds4

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

tert-butyl (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 146366346) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[3-chloro-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-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
PubChem CID146366346
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC Nametert-butyl (3S)-3-[[2-[3-chloro-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)c(Cl)c3)n2)C1
InChIInChI=1S/C25H31ClN4O4S/c1-25(2,3)34-24(32)30-10-4-5-18(14-30)27-23(31)29-21-15-35-22(28-21)17-6-7-19(20(26)13-17)16-8-11-33-12-9-16/h6-8,13,15,18H,4-5,9-12,14H2,1-3H3,(H2,27,29,31)/t18-/m0/s1
InChIKeyYGZHWFQLESZVKB-SFHVURJKSA-N
XLogP5.79
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 55.79
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-[3-chloro-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-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (CID 146366346) is tert-butyl (3S)-3-[[2-[3-chloro-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-[3-chloro-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-[3-chloro-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)c(Cl)c3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is YGZHWFQLESZVKB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c1-25(2,3)34-24(32)30-10-4-5-18(14-30)27-23(31)29-21-15-35-22(28-21)17-6-7-19(20(26)13-17)16-8-11-33-12-9-16/h6-8,13,15,18H,4-5,9-12,14H2,1-3H3,(H2,27,29,31)/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 519.07 g/mol, XLogP of 5.79, 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-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 146366346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).