N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide

C28H33F3N6O3S — CID 170077026

IUPACN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C28H33F3N6O3S/c29-28(30,31)16-36-6-8-37(9-7-36)20-10-18(11-20)26(39)35-27-34-21-5-4-17(12-24(21)41-27)19-13-32-25(33-14-19)15-40-23-3-1-2-22(23)38/h4-5,12-14,18,20,22-23,38H,1-3,6-11,15-16H2,(H,34,35,39)/t18?,20?,22-,23-/m0/s1
InChIKeyJAMOXLIFWCSQRA-FRZIOBBBSA-N
MW590.67 g/mol
LogP4.08
Rot. Bonds8

About N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide (PubChem CID 170077026) has the molecular formula C28H33F3N6O3S and a molecular weight of 590.67 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide
PubChem CID170077026
Molecular FormulaC28H33F3N6O3S
Molecular Weight590.67 g/mol
Exact Mass590.23
IUPAC NameN-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CCN(CC(F)(F)F)CC2)C1
InChIInChI=1S/C28H33F3N6O3S/c29-28(30,31)16-36-6-8-37(9-7-36)20-10-18(11-20)26(39)35-27-34-21-5-4-17(12-24(21)41-27)19-13-32-25(33-14-19)15-40-23-3-1-2-22(23)38/h4-5,12-14,18,20,22-23,38H,1-3,6-11,15-16H2,(H,34,35,39)/t18?,20?,22-,23-/m0/s1
InChIKeyJAMOXLIFWCSQRA-FRZIOBBBSA-N
XLogP4.08
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide 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
US20240025893, Example b-04-41
CID 170674729
US20240025893, Example b-04-46
CID 170674803
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 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

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide?
The IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide (CID 170077026) is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide?
The canonical SMILES for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide is O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(N2CCN(CC(F)(F)F)CC2)C1.
What is the InChIKey of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide?
The InChIKey is JAMOXLIFWCSQRA-FRZIOBBBSA-N. The full InChI is InChI=1S/C28H33F3N6O3S/c29-28(30,31)16-36-6-8-37(9-7-36)20-10-18(11-20)26(39)35-27-34-21-5-4-17(12-24(21)41-27)19-13-32-25(33-14-19)15-40-23-3-1-2-22(23)38/h4-5,12-14,18,20,22-23,38H,1-3,6-11,15-16H2,(H,34,35,39)/t18?,20?,22-,23-/m0/s1.
What are the key properties of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide?
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide has a molecular weight of 590.67 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170077026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).