N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

C21H30N4O3S — CID 56578893

IUPACN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CN2CCCC2C(=O)N2CCSCC2)cc1
InChIInChI=1S/C21H30N4O3S/c1-16-5-7-17(8-6-16)22-19(26)14-23(2)20(27)15-25-9-3-4-18(25)21(28)24-10-12-29-13-11-24/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,26)
InChIKeyRPVMMCDIZGFWRJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP1.43
Rot. Bonds6

About N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (PubChem CID 56578893) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
PubChem CID56578893
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCc1ccc(NC(=O)CN(C)C(=O)CN2CCCC2C(=O)N2CCSCC2)cc1
InChIInChI=1S/C21H30N4O3S/c1-16-5-7-17(8-6-16)22-19(26)14-23(2)20(27)15-25-9-3-4-18(25)21(28)24-10-12-29-13-11-24/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,26)
InChIKeyRPVMMCDIZGFWRJ-UHFFFAOYSA-N
XLogP1.43
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 95149005
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 8583021
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56578830
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9374464
N-phenyl-3-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]propanamide
CID 95143189
(3R)-1-[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9304559
2-(4-acetylpiperazin-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 8904009
2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 56542184
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]acetamide
CID 86959400
N-(1,3,4-thiadiazol-2-yl)-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56805329
2-(4-benzylpiperidin-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 40706204
N-[2-(4-ethoxyphenoxy)ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56542058

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (CID 56578893) is N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is Cc1ccc(NC(=O)CN(C)C(=O)CN2CCCC2C(=O)N2CCSCC2)cc1.
What is the InChIKey of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The InChIKey is RPVMMCDIZGFWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-16-5-7-17(8-6-16)22-19(26)14-23(2)20(27)15-25-9-3-4-18(25)21(28)24-10-12-29-13-11-24/h5-8,18H,3-4,9-15H2,1-2H3,(H,22,26).
What are the key properties of N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide has a molecular weight of 418.56 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 56578893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).