N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide

C24H26ClN3O4S — CID 23905734

IUPACN-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)c3cccs3)ccc2Cl)cc1OC
InChIInChI=1S/C24H26ClN3O4S/c1-31-20-9-6-16(14-21(20)32-2)24(30)28(11-4-10-26)15-17-13-18(7-8-19(17)25)27-23(29)22-5-3-12-33-22/h3,5-9,12-14H,4,10-11,15,26H2,1-2H3,(H,27,29)
InChIKeyXEMTYCTWSBYKLE-UHFFFAOYSA-N
MW488.01 g/mol
LogP4.66
Rot. Bonds10

About N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide

N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide (PubChem CID 23905734) has the molecular formula C24H26ClN3O4S and a molecular weight of 488.01 g/mol. Its IUPAC name is N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide
PubChem CID23905734
Molecular FormulaC24H26ClN3O4S
Molecular Weight488.01 g/mol
Exact Mass487.13
IUPAC NameN-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide
SMILESCOc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)c3cccs3)ccc2Cl)cc1OC
InChIInChI=1S/C24H26ClN3O4S/c1-31-20-9-6-16(14-21(20)32-2)24(30)28(11-4-10-26)15-17-13-18(7-8-19(17)25)27-23(29)22-5-3-12-33-22/h3,5-9,12-14H,4,10-11,15,26H2,1-2H3,(H,27,29)
InChIKeyXEMTYCTWSBYKLE-UHFFFAOYSA-N
XLogP4.66
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[3-aminopropyl-(3-fluorobenzoyl)amino]methyl]-4-chlorophenyl]-3,4-dimethoxybenzamide
CID 23913299
N-(3-aminopropyl)-N-[[2-chloro-5-[(2-phenoxyacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23799866
N-(4-chloro-3-methoxyphenyl)thiophene-2-carboxamide
CID 107271770
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235
N-(3-aminopropyl)-N-[[3-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 23766917
N-[3-[[3-aminopropyl-(3,5-difluorobenzoyl)amino]methyl]phenyl]-3,4-dimethoxybenzamide
CID 23995243
N-(3-aminopropyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,4-dimethoxybenzamide
CID 23763521
N-(3-aminopropyl)-N-ethyl-3,4-dimethoxybenzamide
CID 43319202
N-[3-[[3-aminopropyl-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]pyridine-4-carboxamide
CID 23960814
N-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]thiophene-2-carboxamide
CID 22459278
N-[4-[(3,4-dichlorobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3161499
N-[3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 18113327

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide (CID 23905734) is N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide is COc1ccc(C(=O)N(CCCN)Cc2cc(NC(=O)c3cccs3)ccc2Cl)cc1OC.
What is the InChIKey of N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is XEMTYCTWSBYKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4S/c1-31-20-9-6-16(14-21(20)32-2)24(30)28(11-4-10-26)15-17-13-18(7-8-19(17)25)27-23(29)22-5-3-12-33-22/h3,5-9,12-14H,4,10-11,15,26H2,1-2H3,(H,27,29).
What are the key properties of N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide?
N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 488.01 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-aminopropyl-(3,4-dimethoxybenzoyl)amino]methyl]-4-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 23905734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).