N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide

C23H27N3O2S — CID 112804471

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(C(NCC(=O)Nc2sc3c(c2C#N)CCCCC3)C2CC2)cc1
InChIInChI=1S/C23H27N3O2S/c1-28-17-11-9-16(10-12-17)22(15-7-8-15)25-14-21(27)26-23-19(13-24)18-5-3-2-4-6-20(18)29-23/h9-12,15,22,25H,2-8,14H2,1H3,(H,26,27)
InChIKeyMXLGEMLWKNJXIJ-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.58
Rot. Bonds7

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide (PubChem CID 112804471) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
PubChem CID112804471
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
SMILESCOc1ccc(C(NCC(=O)Nc2sc3c(c2C#N)CCCCC3)C2CC2)cc1
InChIInChI=1S/C23H27N3O2S/c1-28-17-11-9-16(10-12-17)22(15-7-8-15)25-14-21(27)26-23-19(13-24)18-5-3-2-4-6-20(18)29-23/h9-12,15,22,25H,2-8,14H2,1H3,(H,26,27)
InChIKeyMXLGEMLWKNJXIJ-UHFFFAOYSA-N
XLogP4.58
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.58
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)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 27082810
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393437
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 16598707
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2,4-dimethoxybenzamide
CID 5176968
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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
CID 9054098
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2648954
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 7027711
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598060

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide (CID 112804471) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide is COc1ccc(C(NCC(=O)Nc2sc3c(c2C#N)CCCCC3)C2CC2)cc1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide?
The InChIKey is MXLGEMLWKNJXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-28-17-11-9-16(10-12-17)22(15-7-8-15)25-14-21(27)26-23-19(13-24)18-5-3-2-4-6-20(18)29-23/h9-12,15,22,25H,2-8,14H2,1H3,(H,26,27).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide has a molecular weight of 409.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide is sourced from PubChem (CID 112804471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).