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

C24H29N3O2S — CID 27082810

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C2CC2)cc1
InChIInChI=1S/C24H29N3O2S/c1-29-19-11-7-17(8-12-19)16-27(18-9-10-18)14-13-23(28)26-24-21(15-25)20-5-3-2-4-6-22(20)30-24/h7-8,11-12,18H,2-6,9-10,13-14,16H2,1H3,(H,26,28)
InChIKeyLGNILCUEJUXNRU-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.89
Rot. Bonds8

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 27082810) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID27082810
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C2CC2)cc1
InChIInChI=1S/C24H29N3O2S/c1-29-19-11-7-17(8-12-19)16-27(18-9-10-18)14-13-23(28)26-24-21(15-25)20-5-3-2-4-6-22(20)30-24/h7-8,11-12,18H,2-6,9-10,13-14,16H2,1H3,(H,26,28)
InChIKeyLGNILCUEJUXNRU-UHFFFAOYSA-N
XLogP4.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
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-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 26649156
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 8799132
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)-3-[cyclohexyl(methyl)amino]propanamide
CID 51431521
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclohexyl(methyl)amino]propanamide
CID 27067386
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]acetamide
CID 9054098
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
CID 112804471
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 4795561
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)-2-[cyclohexyl(methyl)amino]acetamide
CID 22200480
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide (CID 27082810) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(CCC(=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)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is LGNILCUEJUXNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-29-19-11-7-17(8-12-19)16-27(18-9-10-18)14-13-23(28)26-24-21(15-25)20-5-3-2-4-6-22(20)30-24/h7-8,11-12,18H,2-6,9-10,13-14,16H2,1H3,(H,26,28).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 423.58 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 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)-3-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 27082810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).