N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide

C27H38N4O4S — CID 3215806

IUPACN-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CCN1CCOCC1)C(=O)CNC(=O)c1cccs1
InChIInChI=1S/C27H38N4O4S/c1-5-27(3,4)29-26(34)24(21-10-8-20(2)9-11-21)31(13-12-30-14-16-35-17-15-30)23(32)19-28-25(33)22-7-6-18-36-22/h6-11,18,24H,5,12-17,19H2,1-4H3,(H,28,33)(H,29,34)
InChIKeyLYEIOKAGWPVRLM-UHFFFAOYSA-N
MW514.69 g/mol
LogP2.99
Rot. Bonds11

About N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215806) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215806
Molecular FormulaC27H38N4O4S
Molecular Weight514.69 g/mol
Exact Mass514.26
IUPAC NameN-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CCN1CCOCC1)C(=O)CNC(=O)c1cccs1
InChIInChI=1S/C27H38N4O4S/c1-5-27(3,4)29-26(34)24(21-10-8-20(2)9-11-21)31(13-12-30-14-16-35-17-15-30)23(32)19-28-25(33)22-7-6-18-36-22/h6-11,18,24H,5,12-17,19H2,1-4H3,(H,28,33)(H,29,34)
InChIKeyLYEIOKAGWPVRLM-UHFFFAOYSA-N
XLogP2.99
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.69
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide (CID 3215806) is N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(CCN1CCOCC1)C(=O)CNC(=O)c1cccs1.
What is the InChIKey of N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is LYEIOKAGWPVRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-5-27(3,4)29-26(34)24(21-10-8-20(2)9-11-21)31(13-12-30-14-16-35-17-15-30)23(32)19-28-25(33)22-7-6-18-36-22/h6-11,18,24H,5,12-17,19H2,1-4H3,(H,28,33)(H,29,34).
What are the key properties of N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide?
N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 514.69 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]-(2-morpholin-4-ylethyl)amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).