N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

C17H20N4OS — CID 74230099

IUPACN-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESCN(Cc1ccc(-c2ccn[nH]2)s1)Cc1noc2c1CCCC2
InChIInChI=1S/C17H20N4OS/c1-21(11-15-13-4-2-3-5-16(13)22-20-15)10-12-6-7-17(23-12)14-8-9-18-19-14/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyUBKZRQJYYJDFET-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.64
Rot. Bonds5

About N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine

N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (PubChem CID 74230099) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
PubChem CID74230099
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine
SMILESCN(Cc1ccc(-c2ccn[nH]2)s1)Cc1noc2c1CCCC2
InChIInChI=1S/C17H20N4OS/c1-21(11-15-13-4-2-3-5-16(13)22-20-15)10-12-6-7-17(23-12)14-8-9-18-19-14/h6-9H,2-5,10-11H2,1H3,(H,18,19)
InChIKeyUBKZRQJYYJDFET-UHFFFAOYSA-N
XLogP3.64
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The IUPAC name of N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine (CID 74230099) is N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine.
What is the SMILES notation for N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The canonical SMILES for N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is CN(Cc1ccc(-c2ccn[nH]2)s1)Cc1noc2c1CCCC2.
What is the InChIKey of N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
The InChIKey is UBKZRQJYYJDFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-21(11-15-13-4-2-3-5-16(13)22-20-15)10-12-6-7-17(23-12)14-8-9-18-19-14/h6-9H,2-5,10-11H2,1H3,(H,18,19).
What are the key properties of N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine?
N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine has a molecular weight of 328.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(1H-pyrazol-5-yl)thiophen-2-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)methanamine is sourced from PubChem (CID 74230099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).