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

C26H30N4O5S — CID 91255747

IUPACN-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide
SMILESCOc1ccc(CN(C)c2ccc(C(O)C3CCCc4nc(NC(C)=O)sc4C3=O)cn2)c(OC)c1
InChIInChI=1S/C26H30N4O5S/c1-15(31)28-26-29-20-7-5-6-19(24(33)25(20)36-26)23(32)16-9-11-22(27-13-16)30(2)14-17-8-10-18(34-3)12-21(17)35-4/h8-13,19,23,32H,5-7,14H2,1-4H3,(H,28,29,31)
InChIKeyUNJOYURMYSGECB-UHFFFAOYSA-N
MW510.62 g/mol
LogP4.02
Rot. Bonds8

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

N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide (PubChem CID 91255747) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide
PubChem CID91255747
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC NameN-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide
SMILESCOc1ccc(CN(C)c2ccc(C(O)C3CCCc4nc(NC(C)=O)sc4C3=O)cn2)c(OC)c1
InChIInChI=1S/C26H30N4O5S/c1-15(31)28-26-29-20-7-5-6-19(24(33)25(20)36-26)23(32)16-9-11-22(27-13-16)30(2)14-17-8-10-18(34-3)12-21(17)35-4/h8-13,19,23,32H,5-7,14H2,1-4H3,(H,28,29,31)
InChIKeyUNJOYURMYSGECB-UHFFFAOYSA-N
XLogP4.02
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide?
The IUPAC name of N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide (CID 91255747) is N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide.
What is the SMILES notation for N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide?
The canonical SMILES for N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide is COc1ccc(CN(C)c2ccc(C(O)C3CCCc4nc(NC(C)=O)sc4C3=O)cn2)c(OC)c1.
What is the InChIKey of N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide?
The InChIKey is UNJOYURMYSGECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-15(31)28-26-29-20-7-5-6-19(24(33)25(20)36-26)23(32)16-9-11-22(27-13-16)30(2)14-17-8-10-18(34-3)12-21(17)35-4/h8-13,19,23,32H,5-7,14H2,1-4H3,(H,28,29,31).
What are the key properties of N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide?
N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide has a molecular weight of 510.62 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[6-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-pyridinyl]-hydroxymethyl]-8-oxo-4,5,6,7-tetrahydrocyclohepta[d][1,3]thiazol-2-yl]acetamide is sourced from PubChem (CID 91255747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).