N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C24H30N2O3S — CID 102555387

IUPACN-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC1CN(C(=O)c2ccc(CNC(=O)c3cc4c(s3)CCCCC4)cc2)CC(C)O1
InChIInChI=1S/C24H30N2O3S/c1-16-14-26(15-17(2)29-16)24(28)19-10-8-18(9-11-19)13-25-23(27)22-12-20-6-4-3-5-7-21(20)30-22/h8-12,16-17H,3-7,13-15H2,1-2H3,(H,25,27)
InChIKeyJOLIOOOZELLFCN-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.20
Rot. Bonds4

About N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 102555387) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID102555387
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC NameN-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC1CN(C(=O)c2ccc(CNC(=O)c3cc4c(s3)CCCCC4)cc2)CC(C)O1
InChIInChI=1S/C24H30N2O3S/c1-16-14-26(15-17(2)29-16)24(28)19-10-8-18(9-11-19)13-25-23(27)22-12-20-6-4-3-5-7-21(20)30-22/h8-12,16-17H,3-7,13-15H2,1-2H3,(H,25,27)
InChIKeyJOLIOOOZELLFCN-UHFFFAOYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,6-dimethylmorpholin-4-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 25236977
N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 33203791
1-[[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 95678855
2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyridine-4-carboxylic acid
CID 122055437
5-amino-N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-2-methylbenzamide
CID 120626034
5-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685308
(4-ethylphenyl)-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 32770850
1-(cyclobutylmethyl)-3-[[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]phenyl]methyl]urea
CID 95225967
3-[[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]methyl]benzoic acid
CID 122030703
N-[(3-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 32986890
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 146081496
N-[(3-fluoro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 34487305

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 102555387) is N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CC1CN(C(=O)c2ccc(CNC(=O)c3cc4c(s3)CCCCC4)cc2)CC(C)O1.
What is the InChIKey of N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is JOLIOOOZELLFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-16-14-26(15-17(2)29-16)24(28)19-10-8-18(9-11-19)13-25-23(27)22-12-20-6-4-3-5-7-21(20)30-22/h8-12,16-17H,3-7,13-15H2,1-2H3,(H,25,27).
What are the key properties of N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 426.58 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 102555387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).