N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide

C24H27N7O2S — CID 3190067

IUPACN-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1
InChIInChI=1S/C24H27N7O2S/c1-5-19(23(33)26-24(2,3)4)31(17-13-16-9-6-7-10-18(16)25-14-17)21(32)15-30-28-22(27-29-30)20-11-8-12-34-20/h6-14,19H,5,15H2,1-4H3,(H,26,33)
InChIKeyNMMCECJORDDLGS-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.68
Rot. Bonds7

About N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide

N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide (PubChem CID 3190067) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide
PubChem CID3190067
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC NameN-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1
InChIInChI=1S/C24H27N7O2S/c1-5-19(23(33)26-24(2,3)4)31(17-13-16-9-6-7-10-18(16)25-14-17)21(32)15-30-28-22(27-29-30)20-11-8-12-34-20/h6-14,19H,5,15H2,1-4H3,(H,26,33)
InChIKeyNMMCECJORDDLGS-UHFFFAOYSA-N
XLogP3.68
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide (CID 3190067) is N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1.
What is the InChIKey of N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide?
The InChIKey is NMMCECJORDDLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-5-19(23(33)26-24(2,3)4)31(17-13-16-9-6-7-10-18(16)25-14-17)21(32)15-30-28-22(27-29-30)20-11-8-12-34-20/h6-14,19H,5,15H2,1-4H3,(H,26,33).
What are the key properties of N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide?
N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide has a molecular weight of 477.59 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[quinolin-3-yl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]butanamide is sourced from PubChem (CID 3190067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).