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

C27H31F2N5O3S — CID 170076909

IUPAC3-(4,4-difluoropiperidin-1-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(N2CCC(F)(F)CC2)C1
InChIInChI=1S/C27H31F2N5O3S/c28-27(29)6-8-34(9-7-27)19-10-17(11-19)25(36)33-26-32-20-5-4-16(12-23(20)38-26)18-13-30-24(31-14-18)15-37-22-3-1-2-21(22)35/h4-5,12-14,17,19,21-22,35H,1-3,6-11,15H2,(H,32,33,36)/t17?,19?,21-,22-/m0/s1
InChIKeySKNCLTLCGZRVBT-SUOYUTEQSA-N
MW543.64 g/mol
LogP4.63
Rot. Bonds7

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

3-(4,4-difluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170076909) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170076909
Molecular FormulaC27H31F2N5O3S
Molecular Weight543.64 g/mol
Exact Mass543.21
IUPAC Name3-(4,4-difluoropiperidin-1-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(N2CCC(F)(F)CC2)C1
InChIInChI=1S/C27H31F2N5O3S/c28-27(29)6-8-34(9-7-27)19-10-17(11-19)25(36)33-26-32-20-5-4-16(12-23(20)38-26)18-13-30-24(31-14-18)15-37-22-3-1-2-21(22)35/h4-5,12-14,17,19,21-22,35H,1-3,6-11,15H2,(H,32,33,36)/t17?,19?,21-,22-/m0/s1
InChIKeySKNCLTLCGZRVBT-SUOYUTEQSA-N
XLogP4.63
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(4,4-difluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide with MolForge

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Related Compounds

N-[6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-morpholin-4-ylbutanamide
CID 59251739
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-02-11
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-(4,4-difluoropiperidin-1-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-(4,4-difluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170076909) is 3-(4,4-difluoropiperidin-1-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-(4,4-difluoropiperidin-1-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-(4,4-difluoropiperidin-1-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(N2CCC(F)(F)CC2)C1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is SKNCLTLCGZRVBT-SUOYUTEQSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c28-27(29)6-8-34(9-7-27)19-10-17(11-19)25(36)33-26-32-20-5-4-16(12-23(20)38-26)18-13-30-24(31-14-18)15-37-22-3-1-2-21(22)35/h4-5,12-14,17,19,21-22,35H,1-3,6-11,15H2,(H,32,33,36)/t17?,19?,21-,22-/m0/s1.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-(4,4-difluoropiperidin-1-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 543.64 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-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 170076909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).