N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C22H22F2N4O4S — CID 163232246

IUPACN-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1c(-c2cnc(CO[C@H]3CC(F)(F)C[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C22H22F2N4O4S/c1-31-18-13(4-5-14-19(18)33-21(27-14)28-20(30)11-2-3-11)12-8-25-17(26-9-12)10-32-16-7-22(23,24)6-15(16)29/h4-5,8-9,11,15-16,29H,2-3,6-7,10H2,1H3,(H,27,28,30)/t15-,16-/m0/s1
InChIKeyQHUBNZHMTYMOBD-HOTGVXAUSA-N
MW476.51 g/mol
LogP3.79
Rot. Bonds7

About N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 163232246) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID163232246
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC NameN-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1c(-c2cnc(CO[C@H]3CC(F)(F)C[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C22H22F2N4O4S/c1-31-18-13(4-5-14-19(18)33-21(27-14)28-20(30)11-2-3-11)12-8-25-17(26-9-12)10-32-16-7-22(23,24)6-15(16)29/h4-5,8-9,11,15-16,29H,2-3,6-7,10H2,1H3,(H,27,28,30)/t15-,16-/m0/s1
InChIKeyQHUBNZHMTYMOBD-HOTGVXAUSA-N
XLogP3.79
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 163232246) is N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-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]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is COc1c(-c2cnc(CO[C@H]3CC(F)(F)C[C@@H]3O)nc2)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is QHUBNZHMTYMOBD-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-31-18-13(4-5-14-19(18)33-21(27-14)28-20(30)11-2-3-11)12-8-25-17(26-9-12)10-32-16-7-22(23,24)6-15(16)29/h4-5,8-9,11,15-16,29H,2-3,6-7,10H2,1H3,(H,27,28,30)/t15-,16-/m0/s1.
What are the key properties of N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[2-[[(1S,2S)-4,4-difluoro-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 476.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-7-methoxy-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163232246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).