N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide

C25H28N6O3S — CID 3190070

IUPACN-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIInChI=1S/C25H28N6O3S/c1-17-9-11-18(12-10-17)22(24(33)26-25(2,3)4)30(15-19-7-5-13-34-19)21(32)16-31-28-23(27-29-31)20-8-6-14-35-20/h5-14,22H,15-16H2,1-4H3,(H,26,33)
InChIKeyMFUJDSUREQHQRC-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.99
Rot. Bonds8

About N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide

N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide (PubChem CID 3190070) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide
PubChem CID3190070
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIInChI=1S/C25H28N6O3S/c1-17-9-11-18(12-10-17)22(24(33)26-25(2,3)4)30(15-19-7-5-13-34-19)21(32)16-31-28-23(27-29-31)20-8-6-14-35-20/h5-14,22H,15-16H2,1-4H3,(H,26,33)
InChIKeyMFUJDSUREQHQRC-UHFFFAOYSA-N
XLogP3.99
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.99
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-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide?
The IUPAC name of N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide (CID 3190070) is N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide.
What is the SMILES notation for N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide?
The canonical SMILES for N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc(-c3cccs3)n2)cc1.
What is the InChIKey of N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide?
The InChIKey is MFUJDSUREQHQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-17-9-11-18(12-10-17)22(24(33)26-25(2,3)4)30(15-19-7-5-13-34-19)21(32)16-31-28-23(27-29-31)20-8-6-14-35-20/h5-14,22H,15-16H2,1-4H3,(H,26,33).
What are the key properties of N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide?
N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide has a molecular weight of 492.61 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[furan-2-ylmethyl-[2-(5-thiophen-2-yltetrazol-2-yl)acetyl]amino]-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3190070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).