N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide

C17H27NO2S — CID 50974619

IUPACN-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide
SMILESCCC(C)N(Cc1sccc1C)C(=O)CC1CCOCC1
InChIInChI=1S/C17H27NO2S/c1-4-14(3)18(12-16-13(2)7-10-21-16)17(19)11-15-5-8-20-9-6-15/h7,10,14-15H,4-6,8-9,11-12H2,1-3H3
InChIKeyUPOBTCPCOQPFCT-UHFFFAOYSA-N
MW309.47 g/mol
LogP4.00
Rot. Bonds6

About N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide

N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide (PubChem CID 50974619) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide
PubChem CID50974619
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC NameN-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide
SMILESCCC(C)N(Cc1sccc1C)C(=O)CC1CCOCC1
InChIInChI=1S/C17H27NO2S/c1-4-14(3)18(12-16-13(2)7-10-21-16)17(19)11-15-5-8-20-9-6-15/h7,10,14-15H,4-6,8-9,11-12H2,1-3H3
InChIKeyUPOBTCPCOQPFCT-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide
CID 120784326
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119689284
N-butyl-N-[(3-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
CID 50950173
N-butan-2-yl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]butanamide
CID 4116167
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide
CID 92962711
N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60651297
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]hexanamide
CID 7349963
(E)-N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylprop-2-enamide
CID 93111358
2-[butan-2-yl(ethylcarbamoyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4517689
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butan-2-yloctanamide
CID 24717959
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 93114623
4-hydroxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pentanamide
CID 79200842

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide (CID 50974619) is N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide is CCC(C)N(Cc1sccc1C)C(=O)CC1CCOCC1.
What is the InChIKey of N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide?
The InChIKey is UPOBTCPCOQPFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-14(3)18(12-16-13(2)7-10-21-16)17(19)11-15-5-8-20-9-6-15/h7,10,14-15H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide?
N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide has a molecular weight of 309.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[(3-methylthiophen-2-yl)methyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 50974619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).