N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid

C26H29F3N4O6S — CID 143722606

IUPACN-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3nc(CCCN)c(C)s3)c2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O4S.C2HF3O2/c1-15-19(8-5-11-25)27-24(33-15)28-23(30)17-7-4-6-16(12-17)14-26-22(29)18-9-10-20(31-2)21(13-18)32-3;3-2(4,5)1(6)7/h4,6-7,9-10,12-13H,5,8,11,14,25H2,1-3H3,(H,26,29)(H,27,28,30);(H,6,7)
InChIKeyHOSPMKPWLDQJFO-UHFFFAOYSA-N
MW582.60 g/mol
LogP4.18
Rot. Bonds10

About N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid

N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 143722606) has the molecular formula C26H29F3N4O6S and a molecular weight of 582.60 g/mol. Its IUPAC name is N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID143722606
Molecular FormulaC26H29F3N4O6S
Molecular Weight582.60 g/mol
Exact Mass582.18
IUPAC NameN-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)NCc2cccc(C(=O)Nc3nc(CCCN)c(C)s3)c2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O4S.C2HF3O2/c1-15-19(8-5-11-25)27-24(33-15)28-23(30)17-7-4-6-16(12-17)14-26-22(29)18-9-10-20(31-2)21(13-18)32-3;3-2(4,5)1(6)7/h4,6-7,9-10,12-13H,5,8,11,14,25H2,1-3H3,(H,26,29)(H,27,28,30);(H,6,7)
InChIKeyHOSPMKPWLDQJFO-UHFFFAOYSA-N
XLogP4.18
TPSA152.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.60
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid (CID 143722606) is N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)NCc2cccc(C(=O)Nc3nc(CCCN)c(C)s3)c2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HOSPMKPWLDQJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S.C2HF3O2/c1-15-19(8-5-11-25)27-24(33-15)28-23(30)17-7-4-6-16(12-17)14-26-22(29)18-9-10-20(31-2)21(13-18)32-3;3-2(4,5)1(6)7/h4,6-7,9-10,12-13H,5,8,11,14,25H2,1-3H3,(H,26,29)(H,27,28,30);(H,6,7).
What are the key properties of N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid?
N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 582.60 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-(3-aminopropyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenyl]methyl]-3,4-dimethoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143722606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).