1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

C23H30N6O3S — CID 92710727

IUPAC1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4nnc(N5CCCC5=O)s4)C3)CC2)cc1
InChIInChI=1S/C23H30N6O3S/c1-32-19-8-6-18(7-9-19)26-12-14-27(15-13-26)21(31)17-4-2-10-28(16-17)22-24-25-23(33-22)29-11-3-5-20(29)30/h6-9,17H,2-5,10-16H2,1H3/t17-/m0/s1
InChIKeyYCFOYEOSSRGHDZ-KRWDZBQOSA-N
MW470.60 g/mol
LogP2.24
Rot. Bonds5

About 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one

1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (PubChem CID 92710727) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
PubChem CID92710727
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
SMILESCOc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4nnc(N5CCCC5=O)s4)C3)CC2)cc1
InChIInChI=1S/C23H30N6O3S/c1-32-19-8-6-18(7-9-19)26-12-14-27(15-13-26)21(31)17-4-2-10-28(16-17)22-24-25-23(33-22)29-11-3-5-20(29)30/h6-9,17H,2-5,10-16H2,1H3/t17-/m0/s1
InChIKeyYCFOYEOSSRGHDZ-KRWDZBQOSA-N
XLogP2.24
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one (CID 92710727) is 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4nnc(N5CCCC5=O)s4)C3)CC2)cc1.
What is the InChIKey of 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
The InChIKey is YCFOYEOSSRGHDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-32-19-8-6-18(7-9-19)26-12-14-27(15-13-26)21(31)17-4-2-10-28(16-17)22-24-25-23(33-22)29-11-3-5-20(29)30/h6-9,17H,2-5,10-16H2,1H3/t17-/m0/s1.
What are the key properties of 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one?
1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one has a molecular weight of 470.60 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 92710727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).