(1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine

C16H24N2OS — CID 100908270

IUPAC(1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCO[C@@H]1C[C@H](N[C@H](c2nccs2)C2CC2)C12CCC2
InChIInChI=1S/C16H24N2OS/c1-2-19-13-10-12(16(13)6-3-7-16)18-14(11-4-5-11)15-17-8-9-20-15/h8-9,11-14,18H,2-7,10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyPGEDMXQKTUGDRT-MJBXVCDLSA-N
MW292.45 g/mol
LogP3.53
Rot. Bonds6

About (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine

(1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 100908270) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name(1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID100908270
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name(1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCO[C@@H]1C[C@H](N[C@H](c2nccs2)C2CC2)C12CCC2
InChIInChI=1S/C16H24N2OS/c1-2-19-13-10-12(16(13)6-3-7-16)18-14(11-4-5-11)15-17-8-9-20-15/h8-9,11-14,18H,2-7,10H2,1H3/t12-,13+,14-/m0/s1
InChIKeyPGEDMXQKTUGDRT-MJBXVCDLSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine with MolForge

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Related Compounds

(1R,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine
CID 100908267
3-ethoxy-N-(1,3-thiazol-2-ylmethyl)spiro[3.5]nonan-1-amine
CID 65167786
3-(3-ethoxyspiro[3.3]heptan-1-yl)-1-methyl-1-[2-(1,3-thiazol-2-yl)propyl]urea
CID 75503919
N-(1-cyclobutylethyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 115723734
3-ethoxy-2-ethyl-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]cyclobutan-1-amine
CID 65169719
N-[cyclopropyl(1,3-thiazol-2-yl)methyl]cyclopentanamine
CID 115724082
3-ethoxy-N-[(1S)-1-pyridin-4-ylethyl]spiro[3.3]heptan-1-amine
CID 81406128
N-(1-cyclobutylethyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 115725116
3-ethoxy-N-[(1S)-1-thiophen-2-ylethyl]spiro[3.5]nonan-1-amine
CID 81398155
3-ethoxy-N-(4-methylpentan-2-yl)spiro[3.3]heptan-1-amine
CID 65294896
3-ethoxy-N-(1-methoxypropan-2-yl)spiro[3.3]heptan-1-amine
CID 65295225
3-ethoxy-N-(4-methylpentan-2-yl)spiro[3.4]octan-1-amine
CID 64863098

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine (CID 100908270) is (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine is CCO[C@@H]1C[C@H](N[C@H](c2nccs2)C2CC2)C12CCC2.
What is the InChIKey of (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is PGEDMXQKTUGDRT-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-19-13-10-12(16(13)6-3-7-16)18-14(11-4-5-11)15-17-8-9-20-15/h8-9,11-14,18H,2-7,10H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine?
(1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 292.45 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-N-[(S)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 100908270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).