2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

C20H30N4O2S — CID 27202437

IUPAC2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
SMILESCCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)NC(C)(C)C
InChIInChI=1S/C20H30N4O2S/c1-5-24(13-18(26)23-20(2,3)4)12-17(25)22-19-15(11-21)14-9-7-6-8-10-16(14)27-19/h5-10,12-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeySRWOFRATZYKJQD-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.06
Rot. Bonds6

About 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide

2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (PubChem CID 27202437) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
PubChem CID27202437
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
SMILESCCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)NC(C)(C)C
InChIInChI=1S/C20H30N4O2S/c1-5-24(13-18(26)23-20(2,3)4)12-17(25)22-19-15(11-21)14-9-7-6-8-10-16(14)27-19/h5-10,12-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeySRWOFRATZYKJQD-UHFFFAOYSA-N
XLogP3.06
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 51171208
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[ethyl-(2-hydroxy-2-methylpropyl)amino]propanamide
CID 111332620
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-hydroxy-2-methylpropyl)-methylamino]acetamide
CID 111336320
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[ethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8718270
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[ethyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]propanamide
CID 16555024
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[ethyl(2-hydroxyethyl)amino]propanamide
CID 110906770
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide (CID 27202437) is 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is CCN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)CC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
The InChIKey is SRWOFRATZYKJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-5-24(13-18(26)23-20(2,3)4)12-17(25)22-19-15(11-21)14-9-7-6-8-10-16(14)27-19/h5-10,12-13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide?
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide has a molecular weight of 390.55 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 27202437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).