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

C33H43N7O4S — CID 90374588

IUPAC1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea
SMILESCC1CN(C2=CN(c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNC(C)(C)C5)cc4)cc3)SC(N3CCOCC3)=C2)CCO1
InChIInChI=1S/C33H43N7O4S/c1-24-21-38(16-19-44-24)29-20-30(37-14-17-43-18-15-37)45-40(22-29)28-10-8-27(9-11-28)36-32(42)35-26-6-4-25(5-7-26)31(41)39-13-12-34-33(2,3)23-39/h4-11,20,22,24,34H,12-19,21,23H2,1-3H3,(H2,35,36,42)
InChIKeyARCCSGWVQIEHBO-UHFFFAOYSA-N
MW633.82 g/mol
LogP4.36
Rot. Bonds6

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

1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea (PubChem CID 90374588) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea
PubChem CID90374588
Molecular FormulaC33H43N7O4S
Molecular Weight633.82 g/mol
Exact Mass633.31
IUPAC Name1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea
SMILESCC1CN(C2=CN(c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNC(C)(C)C5)cc4)cc3)SC(N3CCOCC3)=C2)CCO1
InChIInChI=1S/C33H43N7O4S/c1-24-21-38(16-19-44-24)29-20-30(37-14-17-43-18-15-37)45-40(22-29)28-10-8-27(9-11-28)36-32(42)35-26-6-4-25(5-7-26)31(41)39-13-12-34-33(2,3)23-39/h4-11,20,22,24,34H,12-19,21,23H2,1-3H3,(H2,35,36,42)
InChIKeyARCCSGWVQIEHBO-UHFFFAOYSA-N
XLogP4.36
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.82
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea
CID 90374654
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
1-(4-hydroxycyclohexyl)-3-[4-[(2R)-2-methylmorpholin-4-yl]phenyl]urea
CID 95634857
4-methyl-N-[4-(2-methylmorpholin-4-yl)phenyl]benzamide
CID 110637249
4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide
CID 90374426
2-chloro-N-[4-(2-methylmorpholin-4-yl)phenyl]benzamide
CID 110637279
2,2-dimethyl-N-[4-(2-methylmorpholin-4-yl)phenyl]propanamide
CID 110637241
1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]urea
CID 90374603
1-[4-[4-[(2R,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(3-methylmorpholin-4-yl)thiazin-2-yl]phenyl]-3-[4-(4-ethylpiperazin-1-yl)phenyl]urea
CID 90374471
1-[4-[4-[3-(dimethylamino)propyl]-6-morpholin-4-ylthiazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 90374480
N-[4-(2-methylmorpholin-4-yl)phenyl]-2-phenylacetamide
CID 110637265
2-ethyl-N-[4-(2-methylmorpholin-4-yl)phenyl]butanamide
CID 110637243

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea?
The IUPAC name of 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) is 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea is CC1CN(C2=CN(c3ccc(NC(=O)Nc4ccc(C(=O)N5CCNC(C)(C)C5)cc4)cc3)SC(N3CCOCC3)=C2)CCO1.
What is the InChIKey of 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea?
The InChIKey is ARCCSGWVQIEHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4S/c1-24-21-38(16-19-44-24)29-20-30(37-14-17-43-18-15-37)45-40(22-29)28-10-8-27(9-11-28)36-32(42)35-26-6-4-25(5-7-26)31(41)39-13-12-34-33(2,3)23-39/h4-11,20,22,24,34H,12-19,21,23H2,1-3H3,(H2,35,36,42).
What are the key properties of 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea?
1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea has a molecular weight of 633.82 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylpiperazine-1-carbonyl)phenyl]-3-[4-[4-(2-methylmorpholin-4-yl)-6-morpholin-4-ylthiazin-2-yl]phenyl]urea is sourced from PubChem (CID 90374588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).