2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide

C21H29N3O2S — CID 8993579

IUPAC2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
SMILESCCCCc1ccc([C@H](NCC(=O)N(C)CC(=O)NC)c2cccs2)cc1
InChIInChI=1S/C21H29N3O2S/c1-4-5-7-16-9-11-17(12-10-16)21(18-8-6-13-27-18)23-14-20(26)24(3)15-19(25)22-2/h6,8-13,21,23H,4-5,7,14-15H2,1-3H3,(H,22,25)/t21-/m0/s1
InChIKeyKBQPNWVNLHMALN-NRFANRHFSA-N
MW387.55 g/mol
LogP2.97
Rot. Bonds10

About 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide

2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide (PubChem CID 8993579) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
PubChem CID8993579
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
SMILESCCCCc1ccc([C@H](NCC(=O)N(C)CC(=O)NC)c2cccs2)cc1
InChIInChI=1S/C21H29N3O2S/c1-4-5-7-16-9-11-17(12-10-16)21(18-8-6-13-27-18)23-14-20(26)24(3)15-19(25)22-2/h6,8-13,21,23H,4-5,7,14-15H2,1-3H3,(H,22,25)/t21-/m0/s1
InChIKeyKBQPNWVNLHMALN-NRFANRHFSA-N
XLogP2.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 9126324
2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8993493
2-[[(R)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8993496
N-[2-(ethylamino)-2-oxoethyl]-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136383
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]acetamide
CID 8863466
[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]-[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 8993631
N-[2-(methylamino)-2-oxoethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8869471
2-[[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8996919
N-(5-methyl-1,2-oxazol-3-yl)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136207
N-[(4-propylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 43393768
4-[[2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetyl]amino]benzamide
CID 9136177
N-(methylcarbamoyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 9126196

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide?
The IUPAC name of 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide (CID 8993579) is 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide?
The canonical SMILES for 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide is CCCCc1ccc([C@H](NCC(=O)N(C)CC(=O)NC)c2cccs2)cc1.
What is the InChIKey of 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide?
The InChIKey is KBQPNWVNLHMALN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-4-5-7-16-9-11-17(12-10-16)21(18-8-6-13-27-18)23-14-20(26)24(3)15-19(25)22-2/h6,8-13,21,23H,4-5,7,14-15H2,1-3H3,(H,22,25)/t21-/m0/s1.
What are the key properties of 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide?
2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide has a molecular weight of 387.55 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide is sourced from PubChem (CID 8993579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).