2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide

C24H27N5O3S — CID 645097

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C24H27N5O3S/c1-17(2)11-12-25-24(31)23(21-10-5-13-32-21)28(15-18-7-6-14-33-18)22(30)16-29-20-9-4-3-8-19(20)26-27-29/h3-10,13-14,17,23H,11-12,15-16H2,1-2H3,(H,25,31)
InChIKeyBGNGDYVINBVQHK-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.02
Rot. Bonds10

About 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide (PubChem CID 645097) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
PubChem CID645097
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C24H27N5O3S/c1-17(2)11-12-25-24(31)23(21-10-5-13-32-21)28(15-18-7-6-14-33-18)22(30)16-29-20-9-4-3-8-19(20)26-27-29/h3-10,13-14,17,23H,11-12,15-16H2,1-2H3,(H,25,31)
InChIKeyBGNGDYVINBVQHK-UHFFFAOYSA-N
XLogP4.02
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide (CID 645097) is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide?
The InChIKey is BGNGDYVINBVQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-17(2)11-12-25-24(31)23(21-10-5-13-32-21)28(15-18-7-6-14-33-18)22(30)16-29-20-9-4-3-8-19(20)26-27-29/h3-10,13-14,17,23H,11-12,15-16H2,1-2H3,(H,25,31).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide has a molecular weight of 465.58 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-2-(furan-2-yl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 645097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).