(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide

C25H31FN4O4S — CID 72948174

IUPAC(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)[C@@H](C(N)=O)C1
InChIInChI=1S/C25H31FN4O4S/c1-17-8-11-24(19-6-4-3-5-7-19)35(33,34)30(17)15-20-9-10-21(14-22(20)26)29-13-12-28(18(2)31)16-23(29)25(27)32/h3-7,9-10,14,17,23-24H,8,11-13,15-16H2,1-2H3,(H2,27,32)/t17-,23+,24?/m0/s1
InChIKeyCHGSKNULROKVPN-HDTCWFHRSA-N
MW502.61 g/mol
LogP2.40
Rot. Bonds5

About (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide

(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide (PubChem CID 72948174) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
PubChem CID72948174
Molecular FormulaC25H31FN4O4S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Name(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)[C@@H](C(N)=O)C1
InChIInChI=1S/C25H31FN4O4S/c1-17-8-11-24(19-6-4-3-5-7-19)35(33,34)30(17)15-20-9-10-21(14-22(20)26)29-13-12-28(18(2)31)16-23(29)25(27)32/h3-7,9-10,14,17,23-24H,8,11-13,15-16H2,1-2H3,(H2,27,32)/t17-,23+,24?/m0/s1
InChIKeyCHGSKNULROKVPN-HDTCWFHRSA-N
XLogP2.40
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide (CID 72948174) is (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide is CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)[C@@H](C(N)=O)C1.
What is the InChIKey of (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide?
The InChIKey is CHGSKNULROKVPN-HDTCWFHRSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c1-17-8-11-24(19-6-4-3-5-7-19)35(33,34)30(17)15-20-9-10-21(14-22(20)26)29-13-12-28(18(2)31)16-23(29)25(27)32/h3-7,9-10,14,17,23-24H,8,11-13,15-16H2,1-2H3,(H2,27,32)/t17-,23+,24?/m0/s1.
What are the key properties of (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide?
(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 72948174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).