(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride

C17H25ClN4O3S — CID 154906998

IUPAC(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride
SMILESCCc1csc(CNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)n1.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-2-10-8-25-12(20-10)7-19-15(22)13-11-3-4-17(24-11)9-21(6-5-18)16(23)14(13)17;/h8,11,13-14H,2-7,9,18H2,1H3,(H,19,22);1H/t11-,13-,14+,17-;/m0./s1
InChIKeySXWNDFGTKVSANS-QCKPTNMMSA-N
MW400.93 g/mol
LogP0.71
Rot. Bonds6

About (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride

(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride (PubChem CID 154906998) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride
PubChem CID154906998
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride
SMILESCCc1csc(CNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)n1.Cl
InChIInChI=1S/C17H24N4O3S.ClH/c1-2-10-8-25-12(20-10)7-19-15(22)13-11-3-4-17(24-11)9-21(6-5-18)16(23)14(13)17;/h8,11,13-14H,2-7,9,18H2,1H3,(H,19,22);1H/t11-,13-,14+,17-;/m0./s1
InChIKeySXWNDFGTKVSANS-QCKPTNMMSA-N
XLogP0.71
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride?
The IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride (CID 154906998) is (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride.
What is the SMILES notation for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride?
The canonical SMILES for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride is CCc1csc(CNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)n1.Cl.
What is the InChIKey of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride?
The InChIKey is SXWNDFGTKVSANS-QCKPTNMMSA-N. The full InChI is InChI=1S/C17H24N4O3S.ClH/c1-2-10-8-25-12(20-10)7-19-15(22)13-11-3-4-17(24-11)9-21(6-5-18)16(23)14(13)17;/h8,11,13-14H,2-7,9,18H2,1H3,(H,19,22);1H/t11-,13-,14+,17-;/m0./s1.
What are the key properties of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride?
(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide;hydrochloride is sourced from PubChem (CID 154906998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).