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

C39H39N9O3S2 — CID 87748102

IUPAC4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(NC(=O)CCC(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)N2CCOCC2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C39H39N9O3S2/c1-25-7-9-27(19-31(25)43-38-45-33(23-52-38)28-5-3-13-40-21-28)37(50)47-35(48-15-17-51-18-16-48)11-12-36(49)42-30-10-8-26(2)32(20-30)44-39-46-34(24-53-39)29-6-4-14-41-22-29/h3-10,13-14,19-24,35H,11-12,15-18H2,1-2H3,(H,42,49)(H,43,45)(H,44,46)(H,47,50)
InChIKeyRHZVEIRUGUHEDO-UHFFFAOYSA-N
MW745.94 g/mol
LogP7.63
Rot. Bonds13

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

4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 87748102) has the molecular formula C39H39N9O3S2 and a molecular weight of 745.94 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID87748102
Molecular FormulaC39H39N9O3S2
Molecular Weight745.94 g/mol
Exact Mass745.26
IUPAC Name4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1ccc(NC(=O)CCC(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)N2CCOCC2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C39H39N9O3S2/c1-25-7-9-27(19-31(25)43-38-45-33(23-52-38)28-5-3-13-40-21-28)37(50)47-35(48-15-17-51-18-16-48)11-12-36(49)42-30-10-8-26(2)32(20-30)44-39-46-34(24-53-39)29-6-4-14-41-22-29/h3-10,13-14,19-24,35H,11-12,15-18H2,1-2H3,(H,42,49)(H,43,45)(H,44,46)(H,47,50)
InChIKeyRHZVEIRUGUHEDO-UHFFFAOYSA-N
XLogP7.63
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.94
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide (CID 87748102) is 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is Cc1ccc(NC(=O)CCC(NC(=O)c2ccc(C)c(Nc3nc(-c4cccnc4)cs3)c2)N2CCOCC2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is RHZVEIRUGUHEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N9O3S2/c1-25-7-9-27(19-31(25)43-38-45-33(23-52-38)28-5-3-13-40-21-28)37(50)47-35(48-15-17-51-18-16-48)11-12-36(49)42-30-10-8-26(2)32(20-30)44-39-46-34(24-53-39)29-6-4-14-41-22-29/h3-10,13-14,19-24,35H,11-12,15-18H2,1-2H3,(H,42,49)(H,43,45)(H,44,46)(H,47,50).
What are the key properties of 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide?
4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 745.94 g/mol, XLogP of 7.63, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]anilino]-1-morpholin-4-yl-4-oxobutyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 87748102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).