(1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine

C18H18ClN3OS — CID 97316796

IUPAC(1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1csc(COc2ccc(Cl)cc2)n1)c1ccncc1
InChIInChI=1S/C18H18ClN3OS/c1-13(14-6-8-20-9-7-14)21-10-16-12-24-18(22-16)11-23-17-4-2-15(19)3-5-17/h2-9,12-13,21H,10-11H2,1H3/t13-/m0/s1
InChIKeyWSGOOZAJCBDZID-ZDUSSCGKSA-N
MW359.88 g/mol
LogP4.62
Rot. Bonds7

About (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine

(1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine (PubChem CID 97316796) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine
PubChem CID97316796
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name(1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1csc(COc2ccc(Cl)cc2)n1)c1ccncc1
InChIInChI=1S/C18H18ClN3OS/c1-13(14-6-8-20-9-7-14)21-10-16-12-24-18(22-16)11-23-17-4-2-15(19)3-5-17/h2-9,12-13,21H,10-11H2,1H3/t13-/m0/s1
InChIKeyWSGOOZAJCBDZID-ZDUSSCGKSA-N
XLogP4.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine (CID 97316796) is (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine is C[C@H](NCc1csc(COc2ccc(Cl)cc2)n1)c1ccncc1.
What is the InChIKey of (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine?
The InChIKey is WSGOOZAJCBDZID-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-13(14-6-8-20-9-7-14)21-10-16-12-24-18(22-16)11-23-17-4-2-15(19)3-5-17/h2-9,12-13,21H,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine?
(1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine has a molecular weight of 359.88 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 97316796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).