N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine

C15H17N5OS — CID 75521987

IUPACN-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCn1nccc1CNc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C15H17N5OS/c1-20-11(6-7-17-20)9-16-15-19-18-14(21-15)13-8-10-4-2-3-5-12(10)22-13/h6-8H,2-5,9H2,1H3,(H,16,19)
InChIKeyGTTKAKFLBQKBJX-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.02
Rot. Bonds4

About N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine

N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 75521987) has the molecular formula C15H17N5OS and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine
PubChem CID75521987
Molecular FormulaC15H17N5OS
Molecular Weight315.40 g/mol
Exact Mass315.12
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine
SMILESCn1nccc1CNc1nnc(-c2cc3c(s2)CCCC3)o1
InChIInChI=1S/C15H17N5OS/c1-20-11(6-7-17-20)9-16-15-19-18-14(21-15)13-8-10-4-2-3-5-12(10)22-13/h6-8H,2-5,9H2,1H3,(H,16,19)
InChIKeyGTTKAKFLBQKBJX-UHFFFAOYSA-N
XLogP3.02
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine (CID 75521987) is N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine is Cn1nccc1CNc1nnc(-c2cc3c(s2)CCCC3)o1.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is GTTKAKFLBQKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5OS/c1-20-11(6-7-17-20)9-16-15-19-18-14(21-15)13-8-10-4-2-3-5-12(10)22-13/h6-8H,2-5,9H2,1H3,(H,16,19).
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine?
N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 315.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 75521987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).