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

C28H29N5O3S — CID 10324230

IUPACN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide
SMILESCc1ccc(NC(=O)c2cccc(OCCN3CCOCC3)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C28H29N5O3S/c1-20-7-8-23(17-25(20)31-28-32-26(19-37-28)22-5-3-9-29-18-22)30-27(34)21-4-2-6-24(16-21)36-15-12-33-10-13-35-14-11-33/h2-9,16-19H,10-15H2,1H3,(H,30,34)(H,31,32)
InChIKeyMQQHLANQICCXGE-UHFFFAOYSA-N
MW515.64 g/mol
LogP5.22
Rot. Bonds9

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

N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 10324230) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide
PubChem CID10324230
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC NameN-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide
SMILESCc1ccc(NC(=O)c2cccc(OCCN3CCOCC3)c2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C28H29N5O3S/c1-20-7-8-23(17-25(20)31-28-32-26(19-37-28)22-5-3-9-29-18-22)30-27(34)21-4-2-6-24(16-21)36-15-12-33-10-13-35-14-11-33/h2-9,16-19H,10-15H2,1H3,(H,30,34)(H,31,32)
InChIKeyMQQHLANQICCXGE-UHFFFAOYSA-N
XLogP5.22
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide (CID 10324230) is N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]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)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide is Cc1ccc(NC(=O)c2cccc(OCCN3CCOCC3)c2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is MQQHLANQICCXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c1-20-7-8-23(17-25(20)31-28-32-26(19-37-28)22-5-3-9-29-18-22)30-27(34)21-4-2-6-24(16-21)36-15-12-33-10-13-35-14-11-33/h2-9,16-19H,10-15H2,1H3,(H,30,34)(H,31,32).
What are the key properties of N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide?
N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 515.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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)amino]phenyl]-3-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 10324230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).