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

C21H21FN4O3S — CID 170076697

IUPACtrans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)[C@@H]1C[C@H]1F
InChIInChI=1S/C21H21FN4O3S/c22-14-7-13(14)20(28)26-21-25-15-5-4-11(6-18(15)30-21)12-8-23-19(24-9-12)10-29-17-3-1-2-16(17)27/h4-6,8-9,13-14,16-17,27H,1-3,7,10H2,(H,25,26,28)/t13-,14-,16+,17+/m1/s1
InChIKeySFYSWSODCQFZKN-JHNDHUHGSA-N
MW428.49 g/mol
LogP3.48
Rot. Bonds6

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

trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 170076697) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID170076697
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Nametrans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)[C@@H]1C[C@H]1F
InChIInChI=1S/C21H21FN4O3S/c22-14-7-13(14)20(28)26-21-25-15-5-4-11(6-18(15)30-21)12-8-23-19(24-9-12)10-29-17-3-1-2-16(17)27/h4-6,8-9,13-14,16-17,27H,1-3,7,10H2,(H,25,26,28)/t13-,14-,16+,17+/m1/s1
InChIKeySFYSWSODCQFZKN-JHNDHUHGSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10669246, Example 89
CID 138504791
US20240025893, Example b-04-46
CID 170674803
US10669246, Example 61
CID 138504679
US10669246, Example 69
CID 138504756
US10669246, Example 70
CID 138504812
US10669246, Example 64
CID 141652817
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-01-12
CID 170076761
US20240025893, Example b-01-02
CID 170076865

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 170076697) is trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)[C@@H]1C[C@H]1F.
What is the InChIKey of trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is SFYSWSODCQFZKN-JHNDHUHGSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c22-14-7-13(14)20(28)26-21-25-15-5-4-11(6-18(15)30-21)12-8-23-19(24-9-12)10-29-17-3-1-2-16(17)27/h4-6,8-9,13-14,16-17,27H,1-3,7,10H2,(H,25,26,28)/t13-,14-,16+,17+/m1/s1.
What are the key properties of trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-fluoro-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170076697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).