N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide

C15H21FN6O2S — CID 58774338

IUPACN-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide
SMILES[C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CNC(C)(C)CNC(=O)c1snnc1C
InChIInChI=1S/C15H21FN6O2S/c1-9-13(25-21-20-9)14(24)18-8-15(2,3)19-6-12(23)22-7-10(16)5-11(22)17-4/h10-11,19H,5-8H2,1-3H3,(H,18,24)/t10-,11-/m0/s1
InChIKeyDVAXFGCRQKFBJS-QWRGUYRKSA-N
MW368.44 g/mol
LogP0.76
Rot. Bonds6

About N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide

N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 58774338) has the molecular formula C15H21FN6O2S and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide
PubChem CID58774338
Molecular FormulaC15H21FN6O2S
Molecular Weight368.44 g/mol
Exact Mass368.14
IUPAC NameN-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide
SMILES[C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CNC(C)(C)CNC(=O)c1snnc1C
InChIInChI=1S/C15H21FN6O2S/c1-9-13(25-21-20-9)14(24)18-8-15(2,3)19-6-12(23)22-7-10(16)5-11(22)17-4/h10-11,19H,5-8H2,1-3H3,(H,18,24)/t10-,11-/m0/s1
InChIKeyDVAXFGCRQKFBJS-QWRGUYRKSA-N
XLogP0.76
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide (CID 58774338) is N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide is [C-]#[N+][C@@H]1C[C@H](F)CN1C(=O)CNC(C)(C)CNC(=O)c1snnc1C.
What is the InChIKey of N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is DVAXFGCRQKFBJS-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H21FN6O2S/c1-9-13(25-21-20-9)14(24)18-8-15(2,3)19-6-12(23)22-7-10(16)5-11(22)17-4/h10-11,19H,5-8H2,1-3H3,(H,18,24)/t10-,11-/m0/s1.
What are the key properties of N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide?
N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2R,4S)-4-fluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 58774338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).