N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide

C21H31N3O2S — CID 154773359

IUPACN-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide
SMILESCc1ccsc1CNC(=O)CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1(C(C)C)CC1)C2
InChIInChI=1S/C21H31N3O2S/c1-13(2)21(7-8-21)20(26)23-16-10-15-4-5-17(16)24(15)12-19(25)22-11-18-14(3)6-9-27-18/h6,9,13,15-17H,4-5,7-8,10-12H2,1-3H3,(H,22,25)(H,23,26)/t15-,16+,17+/m0/s1
InChIKeyPYPCFDWUMMGZSV-GVDBMIGSSA-N
MW389.57 g/mol
LogP2.83
Rot. Bonds7

About N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide

N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 154773359) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide
PubChem CID154773359
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC NameN-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide
SMILESCc1ccsc1CNC(=O)CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1(C(C)C)CC1)C2
InChIInChI=1S/C21H31N3O2S/c1-13(2)21(7-8-21)20(26)23-16-10-15-4-5-17(16)24(15)12-19(25)22-11-18-14(3)6-9-27-18/h6,9,13,15-17H,4-5,7-8,10-12H2,1-3H3,(H,22,25)(H,23,26)/t15-,16+,17+/m0/s1
InChIKeyPYPCFDWUMMGZSV-GVDBMIGSSA-N
XLogP2.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide (CID 154773359) is N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide is Cc1ccsc1CNC(=O)CN1[C@H]2CC[C@@H]1[C@H](NC(=O)C1(C(C)C)CC1)C2.
What is the InChIKey of N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is PYPCFDWUMMGZSV-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-13(2)21(7-8-21)20(26)23-16-10-15-4-5-17(16)24(15)12-19(25)22-11-18-14(3)6-9-27-18/h6,9,13,15-17H,4-5,7-8,10-12H2,1-3H3,(H,22,25)(H,23,26)/t15-,16+,17+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide?
N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 389.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-7-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]-7-azabicyclo[2.2.1]heptan-2-yl]-1-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 154773359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).