(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide

C20H25F2N5O2S — CID 52919449

IUPAC(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCN1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C20H25F2N5O2S/c1-27-7-3-2-4-17(27)19(29)26-16(9-12-5-6-14(21)15(22)8-12)18(28)24-10-13-11-25-20(23)30-13/h5-6,8,11,16-17H,2-4,7,9-10H2,1H3,(H2,23,25)(H,24,28)(H,26,29)/t16-,17+/m0/s1
InChIKeyJVUMLWZIJFWBLO-DLBZAZTESA-N
MW437.52 g/mol
LogP1.83
Rot. Bonds7

About (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 52919449) has the molecular formula C20H25F2N5O2S and a molecular weight of 437.52 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide
PubChem CID52919449
Molecular FormulaC20H25F2N5O2S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Name(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide
SMILESCN1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C20H25F2N5O2S/c1-27-7-3-2-4-17(27)19(29)26-16(9-12-5-6-14(21)15(22)8-12)18(28)24-10-13-11-25-20(23)30-13/h5-6,8,11,16-17H,2-4,7,9-10H2,1H3,(H2,23,25)(H,24,28)(H,26,29)/t16-,17+/m0/s1
InChIKeyJVUMLWZIJFWBLO-DLBZAZTESA-N
XLogP1.83
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide (CID 52919449) is (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide is CN1CCCC[C@@H]1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1cnc(N)s1.
What is the InChIKey of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide?
The InChIKey is JVUMLWZIJFWBLO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25F2N5O2S/c1-27-7-3-2-4-17(27)19(29)26-16(9-12-5-6-14(21)15(22)8-12)18(28)24-10-13-11-25-20(23)30-13/h5-6,8,11,16-17H,2-4,7,9-10H2,1H3,(H2,23,25)(H,24,28)(H,26,29)/t16-,17+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide?
(2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(2-amino-1,3-thiazol-5-yl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 52919449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).