N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide

C22H31N3O2S — CID 56578830

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CCCC2C(=O)N2CCSCC2)C2CC2)cc1
InChIInChI=1S/C22H31N3O2S/c1-16-4-6-17(7-5-16)21(18-8-9-18)23-20(26)15-25-10-2-3-19(25)22(27)24-11-13-28-14-12-24/h4-7,18-19,21H,2-3,8-15H2,1H3,(H,23,26)
InChIKeyUZCLSMIUJCLVHQ-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.60
Rot. Bonds6

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

N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (PubChem CID 56578830) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
PubChem CID56578830
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
SMILESCc1ccc(C(NC(=O)CN2CCCC2C(=O)N2CCSCC2)C2CC2)cc1
InChIInChI=1S/C22H31N3O2S/c1-16-4-6-17(7-5-16)21(18-8-9-18)23-20(26)15-25-10-2-3-19(25)22(27)24-11-13-28-14-12-24/h4-7,18-19,21H,2-3,8-15H2,1H3,(H,23,26)
InChIKeyUZCLSMIUJCLVHQ-UHFFFAOYSA-N
XLogP2.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-2-[(2S)-2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 95149005
ethyl (2R)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate
CID 100899663
ethyl (2S)-1-[2-[[(S)-cyclopropyl-(4-methylphenyl)methyl]amino]-2-oxoethyl]piperidine-2-carboxylate
CID 100899662
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56542249
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56542312
2-(azepan-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 46526961
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56578893
(2S)-1-[2-[[(R)-cyclopentyl(phenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 125119984
1-[2-[[cyclopentyl(phenyl)methyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909069
2-(4-cyclohexyloxypiperidin-1-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]acetamide
CID 86873908
N-(1,3,4-thiadiazol-2-yl)-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide
CID 56805329
N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-(2,3-dihydro-1,4-benzothiazin-4-yl)acetamide
CID 33417803

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide (CID 56578830) is N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is Cc1ccc(C(NC(=O)CN2CCCC2C(=O)N2CCSCC2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
The InChIKey is UZCLSMIUJCLVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-16-4-6-17(7-5-16)21(18-8-9-18)23-20(26)15-25-10-2-3-19(25)22(27)24-11-13-28-14-12-24/h4-7,18-19,21H,2-3,8-15H2,1H3,(H,23,26).
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide?
N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide has a molecular weight of 401.58 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]-2-[2-(thiomorpholine-4-carbonyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 56578830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).