tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate

C21H25ClF2N4O4S — CID 139475492

IUPACtert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1cc(F)c(C2CN(C(=O)OC(C)(C)C)CCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C21H25ClF2N4O4S/c1-21(2,3)32-20(30)28-6-5-15(26-18(29)27-19-25-9-16(22)33-19)12(10-28)17-13(23)7-11(31-4)8-14(17)24/h7-9,12,15H,5-6,10H2,1-4H3,(H2,25,26,27,29)
InChIKeyDNFJIUCWPZDKSV-UHFFFAOYSA-N
MW502.97 g/mol
LogP5.00
Rot. Bonds4

About tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate

tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 139475492) has the molecular formula C21H25ClF2N4O4S and a molecular weight of 502.97 g/mol. Its IUPAC name is tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate
PubChem CID139475492
Molecular FormulaC21H25ClF2N4O4S
Molecular Weight502.97 g/mol
Exact Mass502.13
IUPAC Nametert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1cc(F)c(C2CN(C(=O)OC(C)(C)C)CCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1
InChIInChI=1S/C21H25ClF2N4O4S/c1-21(2,3)32-20(30)28-6-5-15(26-18(29)27-19-25-9-16(22)33-19)12(10-28)17-13(23)7-11(31-4)8-14(17)24/h7-9,12,15H,5-6,10H2,1-4H3,(H2,25,26,27,29)
InChIKeyDNFJIUCWPZDKSV-UHFFFAOYSA-N
XLogP5.00
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate (CID 139475492) is tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate is COc1cc(F)c(C2CN(C(=O)OC(C)(C)C)CCC2NC(=O)Nc2ncc(Cl)s2)c(F)c1.
What is the InChIKey of tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is DNFJIUCWPZDKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O4S/c1-21(2,3)32-20(30)28-6-5-15(26-18(29)27-19-25-9-16(22)33-19)12(10-28)17-13(23)7-11(31-4)8-14(17)24/h7-9,12,15H,5-6,10H2,1-4H3,(H2,25,26,27,29).
What are the key properties of tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 502.97 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-chloro-1,3-thiazol-2-yl)carbamoylamino]-3-(2,6-difluoro-4-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 139475492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).