(2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide

C15H18FN3O2S — CID 95759868

IUPAC(2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C15H18FN3O2S/c1-9-14(20)17-6-7-19(9)15(21)18-12-5-8-22-13-10(12)3-2-4-11(13)16/h2-4,9,12H,5-8H2,1H3,(H,17,20)(H,18,21)/t9-,12+/m1/s1
InChIKeyMJLIXYZZUIQKJS-SKDRFNHKSA-N
MW323.39 g/mol
LogP1.89
Rot. Bonds1

About (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 95759868) has the molecular formula C15H18FN3O2S and a molecular weight of 323.39 g/mol. Its IUPAC name is (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID95759868
Molecular FormulaC15H18FN3O2S
Molecular Weight323.39 g/mol
Exact Mass323.11
IUPAC Name(2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C15H18FN3O2S/c1-9-14(20)17-6-7-19(9)15(21)18-12-5-8-22-13-10(12)3-2-4-11(13)16/h2-4,9,12H,5-8H2,1H3,(H,17,20)(H,18,21)/t9-,12+/m1/s1
InChIKeyMJLIXYZZUIQKJS-SKDRFNHKSA-N
XLogP1.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 95759868) is (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@H]1CCSc2c(F)cccc21.
What is the InChIKey of (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is MJLIXYZZUIQKJS-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H18FN3O2S/c1-9-14(20)17-6-7-19(9)15(21)18-12-5-8-22-13-10(12)3-2-4-11(13)16/h2-4,9,12H,5-8H2,1H3,(H,17,20)(H,18,21)/t9-,12+/m1/s1.
What are the key properties of (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 323.39 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 95759868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).