N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine

C18H21N3OS — CID 154769536

IUPACN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
SMILESCc1ccc(C2=NOC(CNCc3csc(C4CC4)n3)C2)cc1
InChIInChI=1S/C18H21N3OS/c1-12-2-4-13(5-3-12)17-8-16(22-21-17)10-19-9-15-11-23-18(20-15)14-6-7-14/h2-5,11,14,16,19H,6-10H2,1H3
InChIKeyXMYUXBHJBFPAID-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.61
Rot. Bonds6

About N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine

N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine (PubChem CID 154769536) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine.

Molecular Properties

Compound NameN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
PubChem CID154769536
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
SMILESCc1ccc(C2=NOC(CNCc3csc(C4CC4)n3)C2)cc1
InChIInChI=1S/C18H21N3OS/c1-12-2-4-13(5-3-12)17-8-16(22-21-17)10-19-9-15-11-23-18(20-15)14-6-7-14/h2-5,11,14,16,19H,6-10H2,1H3
InChIKeyXMYUXBHJBFPAID-UHFFFAOYSA-N
XLogP3.61
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine (CID 154769536) is N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine.
What is the SMILES notation for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The canonical SMILES for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine is Cc1ccc(C2=NOC(CNCc3csc(C4CC4)n3)C2)cc1.
What is the InChIKey of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
The InChIKey is XMYUXBHJBFPAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-12-2-4-13(5-3-12)17-8-16(22-21-17)10-19-9-15-11-23-18(20-15)14-6-7-14/h2-5,11,14,16,19H,6-10H2,1H3.
What are the key properties of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine?
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine has a molecular weight of 327.45 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine is sourced from PubChem (CID 154769536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).