2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

C21H33N3O2S — CID 52855772

IUPAC2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
SMILESCC(C)CN(CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1)CC(C)C
InChIInChI=1S/C21H33N3O2S/c1-16(2)13-23(14-17(3)4)15-20(25)22-19-7-5-6-18(12-19)21(26)24-8-10-27-11-9-24/h5-7,12,16-17H,8-11,13-15H2,1-4H3,(H,22,25)
InChIKeyVYKOIKPRULJUBE-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.43
Rot. Bonds8

About 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide (PubChem CID 52855772) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
PubChem CID52855772
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
SMILESCC(C)CN(CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1)CC(C)C
InChIInChI=1S/C21H33N3O2S/c1-16(2)13-23(14-17(3)4)15-20(25)22-19-7-5-6-18(12-19)21(26)24-8-10-27-11-9-24/h5-7,12,16-17H,8-11,13-15H2,1-4H3,(H,22,25)
InChIKeyVYKOIKPRULJUBE-UHFFFAOYSA-N
XLogP3.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[3-(thiomorpholine-4-carbonyl)phenyl]pentanamide;hydrochloride
CID 120561677
2-amino-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 119309628
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide
CID 47289091
4-amino-3-methoxy-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide;hydrochloride
CID 120590833
1-[2-oxo-2-[3-(thiomorpholine-4-carbonyl)anilino]ethyl]cyclopentane-1-carboxylic acid
CID 56800512
2-amino-2-methyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119309623
1-(2-methoxyethyl)-3-[3-(thiomorpholine-4-carbonyl)phenyl]urea
CID 49284029
(2S)-2-amino-4-methylsulfanyl-N-[3-(thiomorpholine-4-carbonyl)phenyl]butanamide
CID 119309634
2-[cyclohexyl(methyl)amino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54817312
N-[3-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-3-methylbutanamide
CID 110931885
2-[(2-anilino-2-oxoethyl)-(2-methylpropyl)amino]-N-phenylacetamide
CID 17437841
4-amino-N-[3-(piperidine-1-carbonyl)phenyl]pentanamide;hydrochloride
CID 120560909

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide (CID 52855772) is 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide is CC(C)CN(CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1)CC(C)C.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide?
The InChIKey is VYKOIKPRULJUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-16(2)13-23(14-17(3)4)15-20(25)22-19-7-5-6-18(12-19)21(26)24-8-10-27-11-9-24/h5-7,12,16-17H,8-11,13-15H2,1-4H3,(H,22,25).
What are the key properties of 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide?
2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide has a molecular weight of 391.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide is sourced from PubChem (CID 52855772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).