3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide

C52H50N8O3S2 — CID 69341779

IUPAC3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(C)c(Cc3nc(-c4cccnc4)cs3)c2)c1.Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1Cc1nc(-c2cccnc2)cs1
InChIInChI=1S/C28H29N5OS.C24H21N3O2S/c1-20-5-8-24(16-23(20)17-27-31-26(19-35-27)22-4-3-11-29-18-22)30-28(34)21-6-9-25(10-7-21)33-14-12-32(2)13-15-33;1-16-8-9-20(26-24(28)17-5-3-7-21(12-17)29-2)11-19(16)13-23-27-22(15-30-23)18-6-4-10-25-14-18/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,30,34);3-12,14-15H,13H2,1-2H3,(H,26,28)
InChIKeyYBABFNLGOCVDGB-UHFFFAOYSA-N
MW899.16 g/mol
LogP10.47
Rot. Bonds12

About 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide

3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide (PubChem CID 69341779) has the molecular formula C52H50N8O3S2 and a molecular weight of 899.16 g/mol. Its IUPAC name is 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide
PubChem CID69341779
Molecular FormulaC52H50N8O3S2
Molecular Weight899.16 g/mol
Exact Mass898.34
IUPAC Name3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(C)c(Cc3nc(-c4cccnc4)cs3)c2)c1.Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1Cc1nc(-c2cccnc2)cs1
InChIInChI=1S/C28H29N5OS.C24H21N3O2S/c1-20-5-8-24(16-23(20)17-27-31-26(19-35-27)22-4-3-11-29-18-22)30-28(34)21-6-9-25(10-7-21)33-14-12-32(2)13-15-33;1-16-8-9-20(26-24(28)17-5-3-7-21(12-17)29-2)11-19(16)13-23-27-22(15-30-23)18-6-4-10-25-14-18/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,30,34);3-12,14-15H,13H2,1-2H3,(H,26,28)
InChIKeyYBABFNLGOCVDGB-UHFFFAOYSA-N
XLogP10.47
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.16
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide (CID 69341779) is 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(C)c(Cc3nc(-c4cccnc4)cs3)c2)c1.Cc1ccc(NC(=O)c2ccc(N3CCN(C)CC3)cc2)cc1Cc1nc(-c2cccnc2)cs1.
What is the InChIKey of 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide?
The InChIKey is YBABFNLGOCVDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5OS.C24H21N3O2S/c1-20-5-8-24(16-23(20)17-27-31-26(19-35-27)22-4-3-11-29-18-22)30-28(34)21-6-9-25(10-7-21)33-14-12-32(2)13-15-33;1-16-8-9-20(26-24(28)17-5-3-7-21(12-17)29-2)11-19(16)13-23-27-22(15-30-23)18-6-4-10-25-14-18/h3-11,16,18-19H,12-15,17H2,1-2H3,(H,30,34);3-12,14-15H,13H2,1-2H3,(H,26,28).
What are the key properties of 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide?
3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide has a molecular weight of 899.16 g/mol, XLogP of 10.47, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide;4-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 69341779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).