N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide

C27H30F2N4O4S — CID 90868828

IUPACN-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide
SMILESCOc1ccc(CN(C)c2ccc(C(C(F)F)C3CCCc4nc(NC(C)=O)sc4C3=O)cn2)c(OC)c1
InChIInChI=1S/C27H30F2N4O4S/c1-15(34)31-27-32-20-7-5-6-19(24(35)25(20)38-27)23(26(28)29)16-9-11-22(30-13-16)33(2)14-17-8-10-18(36-3)12-21(17)37-4/h8-13,19,23,26H,5-7,14H2,1-4H3,(H,31,32,34)
InChIKeyCVEKRHUELAALOC-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.33
Rot. Bonds9

About N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide

N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide (PubChem CID 90868828) has the molecular formula C27H30F2N4O4S and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide
PubChem CID90868828
Molecular FormulaC27H30F2N4O4S
Molecular Weight544.62 g/mol
Exact Mass544.20
IUPAC NameN-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide
SMILESCOc1ccc(CN(C)c2ccc(C(C(F)F)C3CCCc4nc(NC(C)=O)sc4C3=O)cn2)c(OC)c1
InChIInChI=1S/C27H30F2N4O4S/c1-15(34)31-27-32-20-7-5-6-19(24(35)25(20)38-27)23(26(28)29)16-9-11-22(30-13-16)33(2)14-17-8-10-18(36-3)12-21(17)37-4/h8-13,19,23,26H,5-7,14H2,1-4H3,(H,31,32,34)
InChIKeyCVEKRHUELAALOC-UHFFFAOYSA-N
XLogP5.33
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide?
The IUPAC name of N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide (CID 90868828) is N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide.
What is the SMILES notation for N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide?
The canonical SMILES for N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide is COc1ccc(CN(C)c2ccc(C(C(F)F)C3CCCc4nc(NC(C)=O)sc4C3=O)cn2)c(OC)c1.
What is the InChIKey of N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide?
The InChIKey is CVEKRHUELAALOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O4S/c1-15(34)31-27-32-20-7-5-6-19(24(35)25(20)38-27)23(26(28)29)16-9-11-22(30-13-16)33(2)14-17-8-10-18(36-3)12-21(17)37-4/h8-13,19,23,26H,5-7,14H2,1-4H3,(H,31,32,34).
What are the key properties of N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide?
N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide has a molecular weight of 544.62 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[1-[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-2,2-difluoroethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide is sourced from PubChem (CID 90868828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).