N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide

C20H26N4O4S — CID 3210781

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)no1
InChIInChI=1S/C20H26N4O4S/c1-14-11-17(23-28-14)22-18(25)8-9-20(27)24(12-16-7-4-10-29-16)13-19(26)21-15-5-2-3-6-15/h4,7,10-11,15H,2-3,5-6,8-9,12-13H2,1H3,(H,21,26)(H,22,23,25)
InChIKeySTUTUKKMVBCCQQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.85
Rot. Bonds9

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 3210781) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
PubChem CID3210781
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)no1
InChIInChI=1S/C20H26N4O4S/c1-14-11-17(23-28-14)22-18(25)8-9-20(27)24(12-16-7-4-10-29-16)13-19(26)21-15-5-2-3-6-15/h4,7,10-11,15H,2-3,5-6,8-9,12-13H2,1H3,(H,21,26)(H,22,23,25)
InChIKeySTUTUKKMVBCCQQ-UHFFFAOYSA-N
XLogP2.85
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (CID 3210781) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is STUTUKKMVBCCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-14-11-17(23-28-14)22-18(25)8-9-20(27)24(12-16-7-4-10-29-16)13-19(26)21-15-5-2-3-6-15/h4,7,10-11,15H,2-3,5-6,8-9,12-13H2,1H3,(H,21,26)(H,22,23,25).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 418.52 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 3210781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).