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

C27H35N5O4S — CID 170077067

IUPACN-[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
SMILESCC(C)[C@@H](CO)NC1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
InChIInChI=1S/C27H35N5O4S/c1-15(2)21(13-33)30-19-8-17(9-19)26(35)32-27-31-20-7-6-16(10-24(20)37-27)18-11-28-25(29-12-18)14-36-23-5-3-4-22(23)34/h6-7,10-12,15,17,19,21-23,30,33-34H,3-5,8-9,13-14H2,1-2H3,(H,31,32,35)/t17?,19?,21-,22+,23+/m1/s1
InChIKeyMDAPJZDMIXBTET-OGYHWPKXSA-N
MW525.68 g/mol
LogP3.51
Rot. Bonds10

About 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

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 (PubChem CID 170077067) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170077067
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC NameN-[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
SMILESCC(C)[C@@H](CO)NC1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
InChIInChI=1S/C27H35N5O4S/c1-15(2)21(13-33)30-19-8-17(9-19)26(35)32-27-31-20-7-6-16(10-24(20)37-27)18-11-28-25(29-12-18)14-36-23-5-3-4-22(23)34/h6-7,10-12,15,17,19,21-23,30,33-34H,3-5,8-9,13-14H2,1-2H3,(H,31,32,35)/t17?,19?,21-,22+,23+/m1/s1
InChIKeyMDAPJZDMIXBTET-OGYHWPKXSA-N
XLogP3.51
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077157
3-(cyclopropylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077152
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-[(1-cyanocyclopropyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 171034522
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
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
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)-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H](CO)NC1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1.
What is the InChIKey of 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?
The InChIKey is MDAPJZDMIXBTET-OGYHWPKXSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-15(2)21(13-33)30-19-8-17(9-19)26(35)32-27-31-20-7-6-16(10-24(20)37-27)18-11-28-25(29-12-18)14-36-23-5-3-4-22(23)34/h6-7,10-12,15,17,19,21-23,30,33-34H,3-5,8-9,13-14H2,1-2H3,(H,31,32,35)/t17?,19?,21-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 525.68 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]cyclobutane-1-carboxamide is sourced from PubChem (CID 170077067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).