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

C26H31N5O3S — CID 170077157

IUPAC3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(NC2CCC2)C1
InChIInChI=1S/C26H31N5O3S/c32-21-5-2-6-22(21)34-14-24-27-12-17(13-28-24)15-7-8-20-23(11-15)35-26(30-20)31-25(33)16-9-19(10-16)29-18-3-1-4-18/h7-8,11-13,16,18-19,21-22,29,32H,1-6,9-10,14H2,(H,30,31,33)/t16?,19?,21-,22-/m0/s1
InChIKeyUGMVFZASAWITGT-ZNJKDYDLSA-N
MW493.63 g/mol
LogP4.04
Rot. Bonds8

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

3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 170077157) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID170077157
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(NC2CCC2)C1
InChIInChI=1S/C26H31N5O3S/c32-21-5-2-6-22(21)34-14-24-27-12-17(13-28-24)15-7-8-20-23(11-15)35-26(30-20)31-25(33)16-9-19(10-16)29-18-3-1-4-18/h7-8,11-13,16,18-19,21-22,29,32H,1-6,9-10,14H2,(H,30,31,33)/t16?,19?,21-,22-/m0/s1
InChIKeyUGMVFZASAWITGT-ZNJKDYDLSA-N
XLogP4.04
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(cyclopropylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077152
3-[(1-cyanocyclopropyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 171034522
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]cyclobutane-1-carboxamide
CID 170077067
3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170076951
3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 171034520
3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077148
3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170674724
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide
CID 170674697
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
CID 170674756
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
CID 170674738
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
CID 170674768
N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide
CID 163232199

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 170077157) is 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is O=C(Nc1nc2ccc(-c3cnc(CO[C@H]4CCC[C@@H]4O)nc3)cc2s1)C1CC(NC2CCC2)C1.
What is the InChIKey of 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is UGMVFZASAWITGT-ZNJKDYDLSA-N. The full InChI is InChI=1S/C26H31N5O3S/c32-21-5-2-6-22(21)34-14-24-27-12-17(13-28-24)15-7-8-20-23(11-15)35-26(30-20)31-25(33)16-9-19(10-16)29-18-3-1-4-18/h7-8,11-13,16,18-19,21-22,29,32H,1-6,9-10,14H2,(H,30,31,33)/t16?,19?,21-,22-/m0/s1.
What are the key properties of 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?
3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170077157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).