N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

C21H27N3O3S — CID 3215660

IUPACN-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1C
InChIInChI=1S/C21H27N3O3S/c1-14-8-6-9-16(15(14)2)24(13-18(25)23-21(3,4)5)19(26)12-22-20(27)17-10-7-11-28-17/h6-11H,12-13H2,1-5H3,(H,22,27)(H,23,25)
InChIKeyORPHNGURGIBEAR-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.04
Rot. Bonds6

About N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 3215660) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
PubChem CID3215660
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
SMILESCc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1C
InChIInChI=1S/C21H27N3O3S/c1-14-8-6-9-16(15(14)2)24(13-18(25)23-21(3,4)5)19(26)12-22-20(27)17-10-7-11-28-17/h6-11H,12-13H2,1-5H3,(H,22,27)(H,23,25)
InChIKeyORPHNGURGIBEAR-UHFFFAOYSA-N
XLogP3.04
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 3215660) is N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is Cc1cccc(N(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c2cccs2)c1C.
What is the InChIKey of N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is ORPHNGURGIBEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14-8-6-9-16(15(14)2)24(13-18(25)23-21(3,4)5)19(26)12-22-20(27)17-10-7-11-28-17/h6-11H,12-13H2,1-5H3,(H,22,27)(H,23,25).
What are the key properties of N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?
N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-[2-(tert-butylamino)-2-oxoethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3215660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).