N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide

C27H37N5O5S — CID 70955434

IUPACN-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESCC1(C)COCCN1Cc1ccc(NC(=O)c2csc(N3CCOCC3)n2)c(C(=O)NC2CCOCC2)c1
InChIInChI=1S/C27H37N5O5S/c1-27(2)18-37-14-9-32(27)16-19-3-4-22(21(15-19)24(33)28-20-5-10-35-11-6-20)29-25(34)23-17-38-26(30-23)31-7-12-36-13-8-31/h3-4,15,17,20H,5-14,16,18H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyUSTWDPUGDWISTF-UHFFFAOYSA-N
MW543.69 g/mol
LogP2.75
Rot. Bonds7

About N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide

N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 70955434) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID70955434
Molecular FormulaC27H37N5O5S
Molecular Weight543.69 g/mol
Exact Mass543.25
IUPAC NameN-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
SMILESCC1(C)COCCN1Cc1ccc(NC(=O)c2csc(N3CCOCC3)n2)c(C(=O)NC2CCOCC2)c1
InChIInChI=1S/C27H37N5O5S/c1-27(2)18-37-14-9-32(27)16-19-3-4-22(21(15-19)24(33)28-20-5-10-35-11-6-20)29-25(34)23-17-38-26(30-23)31-7-12-36-13-8-31/h3-4,15,17,20H,5-14,16,18H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyUSTWDPUGDWISTF-UHFFFAOYSA-N
XLogP2.75
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]benzoic acid
CID 70955481
N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-(methoxymethyl)morpholin-4-yl]-1,3-thiazole-4-carboxamide
CID 70955424
N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(1,3,4-oxadiazol-2-yl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955326
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 70955482
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-[2-(2-methoxyethylcarbamoyl)-4-(morpholin-4-ylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 67528455
5-[(3,3-dimethylmorpholin-4-yl)methyl]-N-(2-methoxyethyl)-2-[[(E)-1-[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-1,3-thiazol-4-yl]prop-1-enyl]amino]benzamide
CID 70870032
N-[2-(oxan-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)phenyl]-2-(4-propylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 90291580
N-[4-[(4-fluoropiperidin-1-yl)methyl]-2-(propylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955441
N-[4-[[(3S)-3-ethylmorpholin-4-yl]methyl]-2-(3-fluoropropylcarbamoyl)phenyl]-2-[(3S)-3-methoxypyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 70955236
2-[(3S)-3-methoxypyrrolidin-1-yl]-N-[4-[[(2S)-2-methylmorpholin-4-yl]methyl]-2-(propylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 70955249
5-[(3-ethynyl-3-methylmorpholin-4-yl)methyl]-2-[[2-[2-methoxyethyl(methyl)amino]-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 89049367
N'-(cyclopropanecarbonyl)-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 17439911

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide (CID 70955434) is N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide is CC1(C)COCCN1Cc1ccc(NC(=O)c2csc(N3CCOCC3)n2)c(C(=O)NC2CCOCC2)c1.
What is the InChIKey of N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is USTWDPUGDWISTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-27(2)18-37-14-9-32(27)16-19-3-4-22(21(15-19)24(33)28-20-5-10-35-11-6-20)29-25(34)23-17-38-26(30-23)31-7-12-36-13-8-31/h3-4,15,17,20H,5-14,16,18H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide?
N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,3-dimethylmorpholin-4-yl)methyl]-2-(oxan-4-ylcarbamoyl)phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70955434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).