(5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one

C22H28N4O2S — CID 165418289

IUPAC(5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESCCNc1nc(C2(c3ccccc3)CCN(C(=O)C[C@@H]3CCC(=O)N3)CC2)cs1
InChIInChI=1S/C22H28N4O2S/c1-2-23-21-25-18(15-29-21)22(16-6-4-3-5-7-16)10-12-26(13-11-22)20(28)14-17-8-9-19(27)24-17/h3-7,15,17H,2,8-14H2,1H3,(H,23,25)(H,24,27)/t17-/m0/s1
InChIKeyBVSKCUANKROZSW-KRWDZBQOSA-N
MW412.56 g/mol
LogP3.15
Rot. Bonds6

About (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one

(5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 165418289) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
PubChem CID165418289
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESCCNc1nc(C2(c3ccccc3)CCN(C(=O)C[C@@H]3CCC(=O)N3)CC2)cs1
InChIInChI=1S/C22H28N4O2S/c1-2-23-21-25-18(15-29-21)22(16-6-4-3-5-7-16)10-12-26(13-11-22)20(28)14-17-8-9-19(27)24-17/h3-7,15,17H,2,8-14H2,1H3,(H,23,25)(H,24,27)/t17-/m0/s1
InChIKeyBVSKCUANKROZSW-KRWDZBQOSA-N
XLogP3.15
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one (CID 165418289) is (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one is CCNc1nc(C2(c3ccccc3)CCN(C(=O)C[C@@H]3CCC(=O)N3)CC2)cs1.
What is the InChIKey of (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is BVSKCUANKROZSW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-2-23-21-25-18(15-29-21)22(16-6-4-3-5-7-16)10-12-26(13-11-22)20(28)14-17-8-9-19(27)24-17/h3-7,15,17H,2,8-14H2,1H3,(H,23,25)(H,24,27)/t17-/m0/s1.
What are the key properties of (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
(5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 412.56 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[4-[2-(ethylamino)-1,3-thiazol-4-yl]-4-phenylpiperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 165418289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).