N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

C20H20N4O2S — CID 156601660

IUPACN-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESCn1nc(C(=O)N2CC3CC2CC3NC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C20H20N4O2S/c1-23-16-6-3-2-5-14(16)18(22-23)20(26)24-11-12-9-13(24)10-15(12)21-19(25)17-7-4-8-27-17/h2-8,12-13,15H,9-11H2,1H3,(H,21,25)
InChIKeyDHOVVBHFKMPWDX-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.67
Rot. Bonds3

About N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (PubChem CID 156601660) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
PubChem CID156601660
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESCn1nc(C(=O)N2CC3CC2CC3NC(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C20H20N4O2S/c1-23-16-6-3-2-5-14(16)18(22-23)20(26)24-11-12-9-13(24)10-15(12)21-19(25)17-7-4-8-27-17/h2-8,12-13,15H,9-11H2,1H3,(H,21,25)
InChIKeyDHOVVBHFKMPWDX-UHFFFAOYSA-N
XLogP2.67
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (CID 156601660) is N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is Cn1nc(C(=O)N2CC3CC2CC3NC(=O)c2cccs2)c2ccccc21.
What is the InChIKey of N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The InChIKey is DHOVVBHFKMPWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-23-16-6-3-2-5-14(16)18(22-23)20(26)24-11-12-9-13(24)10-15(12)21-19(25)17-7-4-8-27-17/h2-8,12-13,15H,9-11H2,1H3,(H,21,25).
What are the key properties of N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 156601660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).