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

C26H30FN5O3S — CID 168868188

IUPAC3-[(3R)-3-fluoropyrrolidin-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(N2CC[C@@H](F)C2)C1
InChIInChI=1S/C26H30FN5O3S/c27-18-6-7-32(13-18)19-8-16(9-19)25(34)31-26-30-20-5-4-15(10-23(20)36-26)17-11-28-24(29-12-17)14-35-22-3-1-2-21(22)33/h4-5,10-12,16,18-19,21-22,33H,1-3,6-9,13-14H2,(H,30,31,34)/t16?,18-,19?,21+,22+/m1/s1
InChIKeyLSTKZCYBPRIRTQ-IZQYRZFHSA-N
MW511.62 g/mol
LogP3.94
Rot. Bonds7

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

3-[(3R)-3-fluoropyrrolidin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 168868188) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID168868188
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC Name3-[(3R)-3-fluoropyrrolidin-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(N2CC[C@@H](F)C2)C1
InChIInChI=1S/C26H30FN5O3S/c27-18-6-7-32(13-18)19-8-16(9-19)25(34)31-26-30-20-5-4-15(10-23(20)36-26)17-11-28-24(29-12-17)14-35-22-3-1-2-21(22)33/h4-5,10-12,16,18-19,21-22,33H,1-3,6-9,13-14H2,(H,30,31,34)/t16?,18-,19?,21+,22+/m1/s1
InChIKeyLSTKZCYBPRIRTQ-IZQYRZFHSA-N
XLogP3.94
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 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
US20240025893, Example b-02-35
CID 170077087

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 168868188) is 3-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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(N2CC[C@@H](F)C2)C1.
What is the InChIKey of 3-[(3R)-3-fluoropyrrolidin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is LSTKZCYBPRIRTQ-IZQYRZFHSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c27-18-6-7-32(13-18)19-8-16(9-19)25(34)31-26-30-20-5-4-15(10-23(20)36-26)17-11-28-24(29-12-17)14-35-22-3-1-2-21(22)33/h4-5,10-12,16,18-19,21-22,33H,1-3,6-9,13-14H2,(H,30,31,34)/t16?,18-,19?,21+,22+/m1/s1.
What are the key properties of 3-[(3R)-3-fluoropyrrolidin-1-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-[(3R)-3-fluoropyrrolidin-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 511.62 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-fluoropyrrolidin-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 168868188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).