(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine

C16H20N2OS2 — CID 97021503

IUPAC(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
SMILESC[C@@H](NCc1ccc([S@@](C)=O)cc1)c1csc(C2CC2)n1
InChIInChI=1S/C16H20N2OS2/c1-11(15-10-20-16(18-15)13-5-6-13)17-9-12-3-7-14(8-4-12)21(2)19/h3-4,7-8,10-11,13,17H,5-6,9H2,1-2H3/t11-,21-/m1/s1
InChIKeyDGZMPYHTLQHXJD-WSVYEEACSA-N
MW320.48 g/mol
LogP3.61
Rot. Bonds6

About (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine

(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine (PubChem CID 97021503) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
PubChem CID97021503
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine
SMILESC[C@@H](NCc1ccc([S@@](C)=O)cc1)c1csc(C2CC2)n1
InChIInChI=1S/C16H20N2OS2/c1-11(15-10-20-16(18-15)13-5-6-13)17-9-12-3-7-14(8-4-12)21(2)19/h3-4,7-8,10-11,13,17H,5-6,9H2,1-2H3/t11-,21-/m1/s1
InChIKeyDGZMPYHTLQHXJD-WSVYEEACSA-N
XLogP3.61
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine?
The IUPAC name of (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine (CID 97021503) is (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine is C[C@@H](NCc1ccc([S@@](C)=O)cc1)c1csc(C2CC2)n1.
What is the InChIKey of (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine?
The InChIKey is DGZMPYHTLQHXJD-WSVYEEACSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-11(15-10-20-16(18-15)13-5-6-13)17-9-12-3-7-14(8-4-12)21(2)19/h3-4,7-8,10-11,13,17H,5-6,9H2,1-2H3/t11-,21-/m1/s1.
What are the key properties of (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine?
(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine has a molecular weight of 320.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 97021503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).