(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C17H15ClF4N4O3S — CID 166110978

IUPAC(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(OC(F)F)s1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C17H15ClF4N4O3S/c1-7-14(27)23-4-5-26(7)16(28)25-13(8-2-3-9(19)11(18)12(8)20)10-6-24-17(30-10)29-15(21)22/h2-3,6-7,13,15H,4-5H2,1H3,(H,23,27)(H,25,28)/t7-,13-/m1/s1
InChIKeySEBPSANTKNRDHU-FUXBKTLASA-N
MW466.84 g/mol
LogP3.30
Rot. Bonds5

About (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110978) has the molecular formula C17H15ClF4N4O3S and a molecular weight of 466.84 g/mol. Its IUPAC name is (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110978
Molecular FormulaC17H15ClF4N4O3S
Molecular Weight466.84 g/mol
Exact Mass466.05
IUPAC Name(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(OC(F)F)s1)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C17H15ClF4N4O3S/c1-7-14(27)23-4-5-26(7)16(28)25-13(8-2-3-9(19)11(18)12(8)20)10-6-24-17(30-10)29-15(21)22/h2-3,6-7,13,15H,4-5H2,1H3,(H,23,27)(H,25,28)/t7-,13-/m1/s1
InChIKeySEBPSANTKNRDHU-FUXBKTLASA-N
XLogP3.30
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.84
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

US10710967, Example 43
CID 155883267
(S)-N-((R or S)-(3-chloro-2,4-difluorophenyl)(2-(2,2,2-trifluoroethoxy)thiazol-5-yl)methyl)-2-oxoimidazolidine-4-carboxamide
CID 162520757
(S)-N-((R or S)-(3-chloro-2,4-difluorophenyl)(2-(difluoromethoxy)thiazol-5-yl)methyl)-2-oxoimidazolidine-4-carboxamide
CID 162520854
US11802122, Example 36A
CID 162520859
US11802122, Example 35A
CID 162520869
(4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 166905150
(4S)-N-[(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 166905153
US20240246932, Example 62B
CID 166110791
US20240246932, Example 13A
CID 166110816
US20240246932, Example 62A
CID 166110818
US20240246932, Example 14A
CID 166110913
US20240246932, Example 13B
CID 166110918

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110978) is (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1cnc(OC(F)F)s1)c1ccc(F)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is SEBPSANTKNRDHU-FUXBKTLASA-N. The full InChI is InChI=1S/C17H15ClF4N4O3S/c1-7-14(27)23-4-5-26(7)16(28)25-13(8-2-3-9(19)11(18)12(8)20)10-6-24-17(30-10)29-15(21)22/h2-3,6-7,13,15H,4-5H2,1H3,(H,23,27)(H,25,28)/t7-,13-/m1/s1.
What are the key properties of (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 466.84 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[2-(difluoromethoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).