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

C21H20F2N4O3S — CID 163232252

IUPACN-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CC(F)(F)C[C@@H]4O)nc3)cc2s1)C1CC1
InChIInChI=1S/C21H20F2N4O3S/c22-21(23)6-15(28)16(7-21)30-10-18-24-8-13(9-25-18)12-3-4-14-17(5-12)31-20(26-14)27-19(29)11-1-2-11/h3-5,8-9,11,15-16,28H,1-2,6-7,10H2,(H,26,27,29)/t15-,16-/m0/s1
InChIKeyNHAMRKJVGDFRFO-HOTGVXAUSA-N
MW446.48 g/mol
LogP3.78
Rot. Bonds6

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

N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 163232252) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID163232252
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC NameN-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CC(F)(F)C[C@@H]4O)nc3)cc2s1)C1CC1
InChIInChI=1S/C21H20F2N4O3S/c22-21(23)6-15(28)16(7-21)30-10-18-24-8-13(9-25-18)12-3-4-14-17(5-12)31-20(26-14)27-19(29)11-1-2-11/h3-5,8-9,11,15-16,28H,1-2,6-7,10H2,(H,26,27,29)/t15-,16-/m0/s1
InChIKeyNHAMRKJVGDFRFO-HOTGVXAUSA-N
XLogP3.78
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide 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
US10669246, Example 89
CID 138504791
US20240025893, Example b-04-46
CID 170674803
US10669246, Example 61
CID 138504679
US10669246, Example 70
CID 138504812
US20240025893, Example b-07-01
CID 163232216
US20240025893, Example c-04-01
CID 163232246
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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 163232252) is N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CC(F)(F)C[C@@H]4O)nc3)cc2s1)C1CC1.
What is the InChIKey of N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is NHAMRKJVGDFRFO-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c22-21(23)6-15(28)16(7-21)30-10-18-24-8-13(9-25-18)12-3-4-14-17(5-12)31-20(26-14)27-19(29)11-1-2-11/h3-5,8-9,11,15-16,28H,1-2,6-7,10H2,(H,26,27,29)/t15-,16-/m0/s1.
What are the key properties of N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 446.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163232252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).