N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

C16H22N4OS — CID 71929294

IUPACN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCn1cc(C2OCCC2CNCc2csc(C3CC3)n2)cn1
InChIInChI=1S/C16H22N4OS/c1-20-9-13(7-18-20)15-12(4-5-21-15)6-17-8-14-10-22-16(19-14)11-2-3-11/h7,9-12,15,17H,2-6,8H2,1H3
InChIKeyKOWFLXVNEKTSJS-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.62
Rot. Bonds6

About N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 71929294) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID71929294
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCn1cc(C2OCCC2CNCc2csc(C3CC3)n2)cn1
InChIInChI=1S/C16H22N4OS/c1-20-9-13(7-18-20)15-12(4-5-21-15)6-17-8-14-10-22-16(19-14)11-2-3-11/h7,9-12,15,17H,2-6,8H2,1H3
InChIKeyKOWFLXVNEKTSJS-UHFFFAOYSA-N
XLogP2.62
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 71929294) is N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is Cn1cc(C2OCCC2CNCc2csc(C3CC3)n2)cn1.
What is the InChIKey of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is KOWFLXVNEKTSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-20-9-13(7-18-20)15-12(4-5-21-15)6-17-8-14-10-22-16(19-14)11-2-3-11/h7,9-12,15,17H,2-6,8H2,1H3.
What are the key properties of N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 318.45 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 71929294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).