N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide

C29H30N4O3S — CID 58398613

IUPACN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide
SMILESCc1ccc(NC(=O)c2cccc(OCCN3CCOCC3)c2)cc1Cc1nc(-c2cccnc2)cs1
InChIInChI=1S/C29H30N4O3S/c1-21-7-8-25(16-24(21)18-28-32-27(20-37-28)23-5-3-9-30-19-23)31-29(34)22-4-2-6-26(17-22)36-15-12-33-10-13-35-14-11-33/h2-9,16-17,19-20H,10-15,18H2,1H3,(H,31,34)
InChIKeyGPLUFYTVUIIAAU-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.07
Rot. Bonds9

About N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 58398613) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide
PubChem CID58398613
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide
SMILESCc1ccc(NC(=O)c2cccc(OCCN3CCOCC3)c2)cc1Cc1nc(-c2cccnc2)cs1
InChIInChI=1S/C29H30N4O3S/c1-21-7-8-25(16-24(21)18-28-32-27(20-37-28)23-5-3-9-30-19-23)31-29(34)22-4-2-6-26(17-22)36-15-12-33-10-13-35-14-11-33/h2-9,16-17,19-20H,10-15,18H2,1H3,(H,31,34)
InChIKeyGPLUFYTVUIIAAU-UHFFFAOYSA-N
XLogP5.07
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide (CID 58398613) is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide is Cc1ccc(NC(=O)c2cccc(OCCN3CCOCC3)c2)cc1Cc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is GPLUFYTVUIIAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-21-7-8-25(16-24(21)18-28-32-27(20-37-28)23-5-3-9-30-19-23)31-29(34)22-4-2-6-26(17-22)36-15-12-33-10-13-35-14-11-33/h2-9,16-17,19-20H,10-15,18H2,1H3,(H,31,34).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide?
N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 514.65 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 58398613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).