(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C20H25FN4OS — CID 144701364

IUPAC(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1nc(C)c(-c2ccc(C[C@@H](N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1
InChIInChI=1S/C20H25FN4OS/c1-10-19(27-11(2)23-10)14-4-3-12(16(21)8-14)9-17(22)25-20(26)18-13-5-6-15(7-13)24-18/h3-4,8,13,15,17-18,24H,5-7,9,22H2,1-2H3,(H,25,26)/t13-,15+,17-,18-/m0/s1
InChIKeyHTTIIUJOSRROMQ-DHXZDTOLSA-N
MW388.51 g/mol
LogP2.65
Rot. Bonds5

About (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 144701364) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID144701364
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1nc(C)c(-c2ccc(C[C@@H](N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1
InChIInChI=1S/C20H25FN4OS/c1-10-19(27-11(2)23-10)14-4-3-12(16(21)8-14)9-17(22)25-20(26)18-13-5-6-15(7-13)24-18/h3-4,8,13,15,17-18,24H,5-7,9,22H2,1-2H3,(H,25,26)/t13-,15+,17-,18-/m0/s1
InChIKeyHTTIIUJOSRROMQ-DHXZDTOLSA-N
XLogP2.65
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 144701364) is (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1nc(C)c(-c2ccc(C[C@@H](N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)s1.
What is the InChIKey of (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is HTTIIUJOSRROMQ-DHXZDTOLSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-10-19(27-11(2)23-10)14-4-3-12(16(21)8-14)9-17(22)25-20(26)18-13-5-6-15(7-13)24-18/h3-4,8,13,15,17-18,24H,5-7,9,22H2,1-2H3,(H,25,26)/t13-,15+,17-,18-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(1S)-1-amino-2-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 144701364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).