1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

C34H40N6O3S2 — CID 118454582

IUPAC1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(-c4nnc(C5CCN(C6CCCC6O)CC5)s4)ccc3CN3CCCC3=O)cc2)s1
InChIInChI=1S/C34H40N6O3S2/c1-21(2)31-35-36-32(44-31)22-10-12-26(13-11-22)43-29-19-24(8-9-25(29)20-40-16-4-7-30(40)42)34-38-37-33(45-34)23-14-17-39(18-15-23)27-5-3-6-28(27)41/h8-13,19,21,23,27-28,41H,3-7,14-18,20H2,1-2H3
InChIKeyFZKOGKPLOWMCMW-UHFFFAOYSA-N
MW644.87 g/mol
LogP6.85
Rot. Bonds9

About 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one

1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (PubChem CID 118454582) has the molecular formula C34H40N6O3S2 and a molecular weight of 644.87 g/mol. Its IUPAC name is 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
PubChem CID118454582
Molecular FormulaC34H40N6O3S2
Molecular Weight644.87 g/mol
Exact Mass644.26
IUPAC Name1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
SMILESCC(C)c1nnc(-c2ccc(Oc3cc(-c4nnc(C5CCN(C6CCCC6O)CC5)s4)ccc3CN3CCCC3=O)cc2)s1
InChIInChI=1S/C34H40N6O3S2/c1-21(2)31-35-36-32(44-31)22-10-12-26(13-11-22)43-29-19-24(8-9-25(29)20-40-16-4-7-30(40)42)34-38-37-33(45-34)23-14-17-39(18-15-23)27-5-3-6-28(27)41/h8-13,19,21,23,27-28,41H,3-7,14-18,20H2,1-2H3
InChIKeyFZKOGKPLOWMCMW-UHFFFAOYSA-N
XLogP6.85
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.87
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454392
3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123509027
1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454444
1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 118465680
N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 118465401
1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454233
1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 154214303
1-methyl-5-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,3-oxazol-4-yl]pyridin-2-one
CID 118454152
1-[[4-[3-(1-cyclopropylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454295
4-[[(4R)-4-methyl-2-oxoimidazolidin-1-yl]methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 144947959
methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 144948264
(4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 118465690

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one (CID 118454582) is 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is CC(C)c1nnc(-c2ccc(Oc3cc(-c4nnc(C5CCN(C6CCCC6O)CC5)s4)ccc3CN3CCCC3=O)cc2)s1.
What is the InChIKey of 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is FZKOGKPLOWMCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3S2/c1-21(2)31-35-36-32(44-31)22-10-12-26(13-11-22)43-29-19-24(8-9-25(29)20-40-16-4-7-30(40)42)34-38-37-33(45-34)23-14-17-39(18-15-23)27-5-3-6-28(27)41/h8-13,19,21,23,27-28,41H,3-7,14-18,20H2,1-2H3.
What are the key properties of 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 644.87 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118454582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).