(5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide

C25H26N2OS — CID 98334470

IUPAC(5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide
SMILESN#Cc1c(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)sc2c1CCC2
InChIInChI=1S/C25H26N2OS/c26-14-20-19-7-4-8-21(19)29-22(20)27-23(28)25-12-16-9-17(13-25)11-24(10-16,15-25)18-5-2-1-3-6-18/h1-3,5-6,16-17H,4,7-13,15H2,(H,27,28)/t16-,17-,24?,25?/m1/s1
InChIKeyVVTXHDSVDMJHLV-IMWZJCIKSA-N
MW402.56 g/mol
LogP5.59
Rot. Bonds3

About (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide

(5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide (PubChem CID 98334470) has the molecular formula C25H26N2OS and a molecular weight of 402.56 g/mol. Its IUPAC name is (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide
PubChem CID98334470
Molecular FormulaC25H26N2OS
Molecular Weight402.56 g/mol
Exact Mass402.18
IUPAC Name(5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide
SMILESN#Cc1c(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)sc2c1CCC2
InChIInChI=1S/C25H26N2OS/c26-14-20-19-7-4-8-21(19)29-22(20)27-23(28)25-12-16-9-17(13-25)11-24(10-16,15-25)18-5-2-1-3-6-18/h1-3,5-6,16-17H,4,7-13,15H2,(H,27,28)/t16-,17-,24?,25?/m1/s1
InChIKeyVVTXHDSVDMJHLV-IMWZJCIKSA-N
XLogP5.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide with MolForge

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Related Compounds

[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98288239
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792196
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 57402730
2-(1-adamantyl)-N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]acetamide
CID 2946334
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide (CID 98334470) is (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide is N#Cc1c(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)sc2c1CCC2.
What is the InChIKey of (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide?
The InChIKey is VVTXHDSVDMJHLV-IMWZJCIKSA-N. The full InChI is InChI=1S/C25H26N2OS/c26-14-20-19-7-4-8-21(19)29-22(20)27-23(28)25-12-16-9-17(13-25)11-24(10-16,15-25)18-5-2-1-3-6-18/h1-3,5-6,16-17H,4,7-13,15H2,(H,27,28)/t16-,17-,24?,25?/m1/s1.
What are the key properties of (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide?
(5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-phenyladamantane-1-carboxamide is sourced from PubChem (CID 98334470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).