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

C35H49N7O2S — CID 90374603

IUPAC1-[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
SMILESCC1COCCN1C1=CC(N2[C@H](C)CC[C@@H]2C)=CN(c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)S1
InChIInChI=1S/C35H49N7O2S/c1-25-6-7-26(2)42(25)33-22-34(40-20-21-44-24-27(40)3)45-41(23-33)32-14-10-29(11-15-32)37-35(43)36-28-8-12-31(13-9-28)39-18-16-30(17-19-39)38(4)5/h8-15,22-23,25-27,30H,6-7,16-21,24H2,1-5H3,(H2,36,37,43)/t25-,26+,27?
InChIKeyLBOOOXHQTMZYAX-ZVBBVAIHSA-N
MW631.89 g/mol
LogP6.61
Rot. Bonds7

About 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

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 (PubChem CID 90374603) has the molecular formula C35H49N7O2S and a molecular weight of 631.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID90374603
Molecular FormulaC35H49N7O2S
Molecular Weight631.89 g/mol
Exact Mass631.37
IUPAC Name1-[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
SMILESCC1COCCN1C1=CC(N2[C@H](C)CC[C@@H]2C)=CN(c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)S1
InChIInChI=1S/C35H49N7O2S/c1-25-6-7-26(2)42(25)33-22-34(40-20-21-44-24-27(40)3)45-41(23-33)32-14-10-29(11-15-32)37-35(43)36-28-8-12-31(13-9-28)39-18-16-30(17-19-39)38(4)5/h8-15,22-23,25-27,30H,6-7,16-21,24H2,1-5H3,(H2,36,37,43)/t25-,26+,27?
InChIKeyLBOOOXHQTMZYAX-ZVBBVAIHSA-N
XLogP6.61
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.89
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 77148924
1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-[4-[4-(2,5-dimethylpyrrolidin-1-yl)-6-(3-methylmorpholin-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 77148878
N-[4-(3-methylmorpholin-4-yl)phenyl]acetamide
CID 110637361
1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[4-(4-ethyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]urea
CID 66585548
1-[4-[4-[3-(dimethylamino)propyl]-6-morpholin-4-ylthiazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 90374480
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-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
CID 67029321
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-morpholin-4-ylphenyl)urea
CID 108992532
tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]carbamate;N,N-dimethyl-1-[4-(methylamino)phenyl]piperidin-4-amine
CID 161481622
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-(6-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-4-yl)phenyl]urea
CID 123829937
4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide
CID 90374426

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1COCCN1C1=CC(N2[C@H](C)CC[C@@H]2C)=CN(c2ccc(NC(=O)Nc3ccc(N4CCC(N(C)C)CC4)cc3)cc2)S1.
What is the InChIKey of 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?
The InChIKey is LBOOOXHQTMZYAX-ZVBBVAIHSA-N. The full InChI is InChI=1S/C35H49N7O2S/c1-25-6-7-26(2)42(25)33-22-34(40-20-21-44-24-27(40)3)45-41(23-33)32-14-10-29(11-15-32)37-35(43)36-28-8-12-31(13-9-28)39-18-16-30(17-19-39)38(4)5/h8-15,22-23,25-27,30H,6-7,16-21,24H2,1-5H3,(H2,36,37,43)/t25-,26+,27?.
What are the key properties of 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?
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 has a molecular weight of 631.89 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90374603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).