1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea

C34H45N7O4S — CID 90374632

IUPAC1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
SMILESCC1CN(N2C=C(c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)C(C)(C)C5)cc4)cc3)SC(N3CCOCC3)=C2)CCO1
InChIInChI=1S/C34H45N7O4S/c1-25-21-40(17-20-45-25)41-22-30(46-31(23-41)38-15-18-44-19-16-38)26-5-9-28(10-6-26)35-33(43)36-29-11-7-27(8-12-29)32(42)39-14-13-37(4)34(2,3)24-39/h5-12,22-23,25H,13-21,24H2,1-4H3,(H2,35,36,43)
InChIKeyXZNSUEBKJYAFJQ-UHFFFAOYSA-N
MW647.85 g/mol
LogP4.61
Rot. Bonds6

About 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea

1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea (PubChem CID 90374632) has the molecular formula C34H45N7O4S and a molecular weight of 647.85 g/mol. Its IUPAC name is 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
PubChem CID90374632
Molecular FormulaC34H45N7O4S
Molecular Weight647.85 g/mol
Exact Mass647.33
IUPAC Name1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
SMILESCC1CN(N2C=C(c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)C(C)(C)C5)cc4)cc3)SC(N3CCOCC3)=C2)CCO1
InChIInChI=1S/C34H45N7O4S/c1-25-21-40(17-20-45-25)41-22-30(46-31(23-41)38-15-18-44-19-16-38)26-5-9-28(10-6-26)35-33(43)36-29-11-7-27(8-12-29)32(42)39-14-13-37(4)34(2,3)24-39/h5-12,22-23,25H,13-21,24H2,1-4H3,(H2,35,36,43)
InChIKeyXZNSUEBKJYAFJQ-UHFFFAOYSA-N
XLogP4.61
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.85
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea with MolForge

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Related Compounds

1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea
CID 90374588
1-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 66585781
1-[4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea
CID 68520644
[4-(methylamino)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 62173081
1-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 66585865
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 166167929
4-methyl-N-[4-(2-methylmorpholin-4-yl)phenyl]benzamide
CID 110637249
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]urea
CID 66585891
3-methyl-N-[4-(2-methylmorpholine-4-carbonyl)phenyl]butanamide
CID 110352683
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-(4-morpholin-4-yl-6-propan-2-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585773
1-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 69051616
1-[4-[6-[(3R)-3-methylmorpholin-4-yl]-4-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 67021648

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea (CID 90374632) is 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea is CC1CN(N2C=C(c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)C(C)(C)C5)cc4)cc3)SC(N3CCOCC3)=C2)CCO1.
What is the InChIKey of 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea?
The InChIKey is XZNSUEBKJYAFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O4S/c1-25-21-40(17-20-45-25)41-22-30(46-31(23-41)38-15-18-44-19-16-38)26-5-9-28(10-6-26)35-33(43)36-29-11-7-27(8-12-29)32(42)39-14-13-37(4)34(2,3)24-39/h5-12,22-23,25H,13-21,24H2,1-4H3,(H2,35,36,43).
What are the key properties of 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea?
1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea has a molecular weight of 647.85 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-yl-1,4-thiazin-2-yl]phenyl]-3-[4-(3,3,4-trimethylpiperazine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 90374632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).