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

C34H39N7O4S — CID 170674738

IUPACN-[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
SMILESCc1ccc(C(=O)N2CCN(C3CC(C(=O)Nc4nc5ccc(-c6cnc(CO[C@H]7CCC[C@@H]7O)nc6)cc5s4)C3)[C@@H](C)C2)cn1
InChIInChI=1S/C34H39N7O4S/c1-20-6-7-23(15-35-20)33(44)40-10-11-41(21(2)18-40)26-12-24(13-26)32(43)39-34-38-27-9-8-22(14-30(27)46-34)25-16-36-31(37-17-25)19-45-29-5-3-4-28(29)42/h6-9,14-17,21,24,26,28-29,42H,3-5,10-13,18-19H2,1-2H3,(H,38,39,43)/t21-,24?,26?,28-,29-/m0/s1
InChIKeyUJOAYZJGLCATRO-HIXWNPKESA-N
MW641.80 g/mol
LogP4.45
Rot. Bonds8

About 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

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 (PubChem CID 170674738) has the molecular formula C34H39N7O4S and a molecular weight of 641.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170674738
Molecular FormulaC34H39N7O4S
Molecular Weight641.80 g/mol
Exact Mass641.28
IUPAC NameN-[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
SMILESCc1ccc(C(=O)N2CCN(C3CC(C(=O)Nc4nc5ccc(-c6cnc(CO[C@H]7CCC[C@@H]7O)nc6)cc5s4)C3)[C@@H](C)C2)cn1
InChIInChI=1S/C34H39N7O4S/c1-20-6-7-23(15-35-20)33(44)40-10-11-41(21(2)18-40)26-12-24(13-26)32(43)39-34-38-27-9-8-22(14-30(27)46-34)25-16-36-31(37-17-25)19-45-29-5-3-4-28(29)42/h6-9,14-17,21,24,26,28-29,42H,3-5,10-13,18-19H2,1-2H3,(H,38,39,43)/t21-,24?,26?,28-,29-/m0/s1
InChIKeyUJOAYZJGLCATRO-HIXWNPKESA-N
XLogP4.45
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.80
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
CID 170674768
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-(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-(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-(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-[(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)-1-hydroxy-3-methylbutan-2-yl]amino]cyclobutane-1-carboxamide
CID 170077067
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
N-[5-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]pyrazolo[1,5-a]pyridin-2-yl]-3-[2-methyl-4-(2-methylpyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
CID 170078781

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)-2-methyl-4-(6-methylpyridine-3-carbonyl)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-[(2S)-2-methyl-4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide (CID 170674738) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)N2CCN(C3CC(C(=O)Nc4nc5ccc(-c6cnc(CO[C@H]7CCC[C@@H]7O)nc6)cc5s4)C3)[C@@H](C)C2)cn1.
What is the InChIKey of 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?
The InChIKey is UJOAYZJGLCATRO-HIXWNPKESA-N. The full InChI is InChI=1S/C34H39N7O4S/c1-20-6-7-23(15-35-20)33(44)40-10-11-41(21(2)18-40)26-12-24(13-26)32(43)39-34-38-27-9-8-22(14-30(27)46-34)25-16-36-31(37-17-25)19-45-29-5-3-4-28(29)42/h6-9,14-17,21,24,26,28-29,42H,3-5,10-13,18-19H2,1-2H3,(H,38,39,43)/t21-,24?,26?,28-,29-/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-[(2S)-2-methyl-4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?
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 has a molecular weight of 641.80 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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)-2-methyl-4-(6-methylpyridine-3-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170674738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).