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

C21H21FN4O3S — CID 170076761

IUPACN-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)c(F)c2s1)C1CC1
InChIInChI=1S/C21H21FN4O3S/c22-18-13(6-7-14-19(18)30-21(25-14)26-20(28)11-4-5-11)12-8-23-17(24-9-12)10-29-16-3-1-2-15(16)27/h6-9,11,15-16,27H,1-5,10H2,(H,25,26,28)/t15-,16-/m0/s1
InChIKeyCTSBTLZGDKCGHT-HOTGVXAUSA-N
MW428.49 g/mol
LogP3.67
Rot. Bonds6

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

N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 170076761) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID170076761
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)c(F)c2s1)C1CC1
InChIInChI=1S/C21H21FN4O3S/c22-18-13(6-7-14-19(18)30-21(25-14)26-20(28)11-4-5-11)12-8-23-17(24-9-12)10-29-16-3-1-2-15(16)27/h6-9,11,15-16,27H,1-5,10H2,(H,25,26,28)/t15-,16-/m0/s1
InChIKeyCTSBTLZGDKCGHT-HOTGVXAUSA-N
XLogP3.67
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US20240025893, Example b-04-46
CID 170674803
US10669246, Example 61
CID 138504679
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 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 N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 170076761) is N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)c(F)c2s1)C1CC1.
What is the InChIKey of N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is CTSBTLZGDKCGHT-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-18-13(6-7-14-19(18)30-21(25-14)26-20(28)11-4-5-11)12-8-23-17(24-9-12)10-29-16-3-1-2-15(16)27/h6-9,11,15-16,27H,1-5,10H2,(H,25,26,28)/t15-,16-/m0/s1.
What are the key properties of N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170076761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).