tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate

C30H36FN7O3S2 — CID 87689586

IUPACtert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(CNCC4(c5cc(C)on5)CCN(C(=O)OC(C)(C)C)CC4)c3F)s2)c1
InChIInChI=1S/C30H36FN7O3S2/c1-19-6-10-34-24(14-19)36-27-35-17-25(43-27)42-22-7-11-33-21(26(22)31)16-32-18-30(23-15-20(2)41-37-23)8-12-38(13-9-30)28(39)40-29(3,4)5/h6-7,10-11,14-15,17,32H,8-9,12-13,16,18H2,1-5H3,(H,34,35,36)
InChIKeyCUGZSIOTIBJCAR-UHFFFAOYSA-N
MW625.80 g/mol
LogP6.63
Rot. Bonds9

About tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate

tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate (PubChem CID 87689586) has the molecular formula C30H36FN7O3S2 and a molecular weight of 625.80 g/mol. Its IUPAC name is tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate
PubChem CID87689586
Molecular FormulaC30H36FN7O3S2
Molecular Weight625.80 g/mol
Exact Mass625.23
IUPAC Nametert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate
SMILESCc1ccnc(Nc2ncc(Sc3ccnc(CNCC4(c5cc(C)on5)CCN(C(=O)OC(C)(C)C)CC4)c3F)s2)c1
InChIInChI=1S/C30H36FN7O3S2/c1-19-6-10-34-24(14-19)36-27-35-17-25(43-27)42-22-7-11-33-21(26(22)31)16-32-18-30(23-15-20(2)41-37-23)8-12-38(13-9-30)28(39)40-29(3,4)5/h6-7,10-11,14-15,17,32H,8-9,12-13,16,18H2,1-5H3,(H,34,35,36)
InChIKeyCUGZSIOTIBJCAR-UHFFFAOYSA-N
XLogP6.63
TPSA118.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate (CID 87689586) is tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate is Cc1ccnc(Nc2ncc(Sc3ccnc(CNCC4(c5cc(C)on5)CCN(C(=O)OC(C)(C)C)CC4)c3F)s2)c1.
What is the InChIKey of tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate?
The InChIKey is CUGZSIOTIBJCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O3S2/c1-19-6-10-34-24(14-19)36-27-35-17-25(43-27)42-22-7-11-33-21(26(22)31)16-32-18-30(23-15-20(2)41-37-23)8-12-38(13-9-30)28(39)40-29(3,4)5/h6-7,10-11,14-15,17,32H,8-9,12-13,16,18H2,1-5H3,(H,34,35,36).
What are the key properties of tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate has a molecular weight of 625.80 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-pyridinyl]methylamino]methyl]-4-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87689586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).