N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide

C25H25N3O6S — CID 646997

IUPACN-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1
InChIInChI=1S/C25H25N3O6S/c29-22(14-26-24(30)19-7-3-11-32-19)28(17-9-10-18-20(13-17)34-15-33-18)23(21-8-4-12-35-21)25(31)27-16-5-1-2-6-16/h3-4,7-13,16,23H,1-2,5-6,14-15H2,(H,26,30)(H,27,31)
InChIKeyVXDGQPRJGKKGPL-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.63
Rot. Bonds8

About N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 646997) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide
PubChem CID646997
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESO=C(NCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1
InChIInChI=1S/C25H25N3O6S/c29-22(14-26-24(30)19-7-3-11-32-19)28(17-9-10-18-20(13-17)34-15-33-18)23(21-8-4-12-35-21)25(31)27-16-5-1-2-6-16/h3-4,7-13,16,23H,1-2,5-6,14-15H2,(H,26,30)(H,27,31)
InChIKeyVXDGQPRJGKKGPL-UHFFFAOYSA-N
XLogP3.63
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 646997) is N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide is O=C(NCC(=O)N(c1ccc2c(c1)OCO2)C(C(=O)NC1CCCC1)c1cccs1)c1ccco1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is VXDGQPRJGKKGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c29-22(14-26-24(30)19-7-3-11-32-19)28(17-9-10-18-20(13-17)34-15-33-18)23(21-8-4-12-35-21)25(31)27-16-5-1-2-6-16/h3-4,7-13,16,23H,1-2,5-6,14-15H2,(H,26,30)(H,27,31).
What are the key properties of N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide?
N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 495.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-yl-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 646997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).