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

C25H27N5O3S — CID 653999

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
SMILESO=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H27N5O3S/c31-23(17-30-21-12-5-4-11-20(21)27-28-30)29(16-19-10-7-15-34-19)24(22-13-6-14-33-22)25(32)26-18-8-2-1-3-9-18/h4-7,10-15,18,24H,1-3,8-9,16-17H2,(H,26,32)
InChIKeyUJJUAPBVRCKTST-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.30
Rot. Bonds8

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

2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (PubChem CID 653999) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
PubChem CID653999
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
SMILESO=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C25H27N5O3S/c31-23(17-30-21-12-5-4-11-20(21)27-28-30)29(16-19-10-7-15-34-19)24(22-13-6-14-33-22)25(32)26-18-8-2-1-3-9-18/h4-7,10-15,18,24H,1-3,8-9,16-17H2,(H,26,32)
InChIKeyUJJUAPBVRCKTST-UHFFFAOYSA-N
XLogP4.30
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.30
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]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (CID 653999) is 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is O=C(NC1CCCCC1)C(c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The InChIKey is UJJUAPBVRCKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c31-23(17-30-21-12-5-4-11-20(21)27-28-30)29(16-19-10-7-15-34-19)24(22-13-6-14-33-22)25(32)26-18-8-2-1-3-9-18/h4-7,10-15,18,24H,1-3,8-9,16-17H2,(H,26,32).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-(furan-2-yl)acetamide has a molecular weight of 477.59 g/mol, XLogP of 4.30, 8 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]-N-cyclohexyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 653999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).