3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

C27H31F2N5O4S — CID 170077087

IUPAC3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CCOCC(F)(F)C2)C1
InChIInChI=1S/C27H31F2N5O4S/c28-27(29)14-34(6-7-37-15-27)19-8-17(9-19)25(36)33-26-32-20-5-4-16(10-23(20)39-26)18-11-30-24(31-12-18)13-38-22-3-1-2-21(22)35/h4-5,10-12,17,19,21-22,35H,1-3,6-9,13-15H2,(H,32,33,36)/t17?,19?,21-,22-/m0/s1
InChIKeyZGKPXIWDEJLSIU-SUOYUTEQSA-N
MW559.64 g/mol
LogP3.87
Rot. Bonds7

About 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170077087) has the molecular formula C27H31F2N5O4S and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170077087
Molecular FormulaC27H31F2N5O4S
Molecular Weight559.64 g/mol
Exact Mass559.21
IUPAC Name3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CCOCC(F)(F)C2)C1
InChIInChI=1S/C27H31F2N5O4S/c28-27(29)14-34(6-7-37-15-27)19-8-17(9-19)25(36)33-26-32-20-5-4-16(10-23(20)39-26)18-11-30-24(31-12-18)13-38-22-3-1-2-21(22)35/h4-5,10-12,17,19,21-22,35H,1-3,6-9,13-15H2,(H,32,33,36)/t17?,19?,21-,22-/m0/s1
InChIKeyZGKPXIWDEJLSIU-SUOYUTEQSA-N
XLogP3.87
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

US20240025893, Example b-04-46
CID 170674803
US20240025893, Example b-07-01
CID 163232216
US20240025893, Example a-03-01
CID 163232252
US20240025893, Example b-02-01
CID 168868188
US20240025893, Example a-01-02
CID 170076692
US20240025893, Example a-01-03
CID 170076697
US20240025893, Example a-01-12
CID 170076761
US20240025893, Example b-01-02
CID 170076865
US20240025893, Example b-02-04
CID 170076909
US20240025893, Example b-02-11
CID 170076951
US20240025893, Example b-02-12
CID 170076956
US20240025893, Example b-02-23
CID 170077026

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170077087) is 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CCOCC(F)(F)C2)C1.
What is the InChIKey of 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is ZGKPXIWDEJLSIU-SUOYUTEQSA-N. The full InChI is InChI=1S/C27H31F2N5O4S/c28-27(29)14-34(6-7-37-15-27)19-8-17(9-19)25(36)33-26-32-20-5-4-16(10-23(20)39-26)18-11-30-24(31-12-18)13-38-22-3-1-2-21(22)35/h4-5,10-12,17,19,21-22,35H,1-3,6-9,13-15H2,(H,32,33,36)/t17?,19?,21-,22-/m0/s1.
What are the key properties of 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 559.64 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-difluoro-1,4-oxazepan-4-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170077087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).