N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide

C18H21N3OS2 — CID 136516213

IUPACN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)Nc2sc3c(c2C#N)CCCCCC3)c(C)s1
InChIInChI=1S/C18H21N3OS2/c1-11-15(20-12(2)23-11)9-17(22)21-18-14(10-19)13-7-5-3-4-6-8-16(13)24-18/h3-9H2,1-2H3,(H,21,22)
InChIKeyJQZAFNAQPXWADF-UHFFFAOYSA-N
MW359.52 g/mol
LogP4.53
Rot. Bonds3

About N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide (PubChem CID 136516213) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
PubChem CID136516213
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)Nc2sc3c(c2C#N)CCCCCC3)c(C)s1
InChIInChI=1S/C18H21N3OS2/c1-11-15(20-12(2)23-11)9-17(22)21-18-14(10-19)13-7-5-3-4-6-8-16(13)24-18/h3-9H2,1-2H3,(H,21,22)
InChIKeyJQZAFNAQPXWADF-UHFFFAOYSA-N
XLogP4.53
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
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CID 3462325
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806247
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)acetamide
CID 7597202
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(4-nitrophenyl)acetamide
CID 4081891
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide (CID 136516213) is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide is Cc1nc(CC(=O)Nc2sc3c(c2C#N)CCCCCC3)c(C)s1.
What is the InChIKey of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is JQZAFNAQPXWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-11-15(20-12(2)23-11)9-17(22)21-18-14(10-19)13-7-5-3-4-6-8-16(13)24-18/h3-9H2,1-2H3,(H,21,22).
What are the key properties of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide?
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 359.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(2,5-dimethyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 136516213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).