(3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one

C18H20FN3O2S — CID 97126846

IUPAC(3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
SMILESCc1nc(C(C)C)sc1C(=O)N1CCNC(=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H20FN3O2S/c1-10(2)17-21-11(3)15(25-17)18(24)22-8-7-20-16(23)14(22)12-5-4-6-13(19)9-12/h4-6,9-10,14H,7-8H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyKJUBQEYYNALURK-AWEZNQCLSA-N
MW361.44 g/mol
LogP3.03
Rot. Bonds3

About (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one

(3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one (PubChem CID 97126846) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
PubChem CID97126846
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name(3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
SMILESCc1nc(C(C)C)sc1C(=O)N1CCNC(=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H20FN3O2S/c1-10(2)17-21-11(3)15(25-17)18(24)22-8-7-20-16(23)14(22)12-5-4-6-13(19)9-12/h4-6,9-10,14H,7-8H2,1-3H3,(H,20,23)/t14-/m0/s1
InChIKeyKJUBQEYYNALURK-AWEZNQCLSA-N
XLogP3.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-fluorophenyl)-4-(4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carbonyl)piperazin-2-one
CID 154568818
[(3aR,4S,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 171712001
2-[2-(3-fluorophenyl)-3-oxopiperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 154567312
(3R)-3-(3-fluorophenyl)-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
CID 95147843
(3S)-3-(3-fluorophenyl)-4-[4-(1H-pyrazol-5-yl)benzoyl]piperazin-2-one
CID 95136778
[2-(3-fluorophenyl)piperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 120736920
(2S)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(3-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 97451816
3-(3-fluorophenyl)-4-[4-(2-methyltetrazol-5-yl)benzoyl]piperazin-2-one
CID 77090341
(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 55685749
(3S)-4-[2-(1H-benzimidazol-2-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
CID 126453334
(3S)-4-[4-(3-aminopropoxy)benzoyl]-3-(3-fluorophenyl)piperazin-2-one
CID 125168382
(3R)-3-(3-fluorophenyl)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-2-one
CID 125170348

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one?
The IUPAC name of (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one (CID 97126846) is (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one is Cc1nc(C(C)C)sc1C(=O)N1CCNC(=O)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one?
The InChIKey is KJUBQEYYNALURK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-10(2)17-21-11(3)15(25-17)18(24)22-8-7-20-16(23)14(22)12-5-4-6-13(19)9-12/h4-6,9-10,14H,7-8H2,1-3H3,(H,20,23)/t14-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one?
(3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one has a molecular weight of 361.44 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-4-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)piperazin-2-one is sourced from PubChem (CID 97126846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).