N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide

C21H25N5O5S — CID 59535908

IUPACN-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESC[C@H]1COCCN1c1cc(CS(C)(O)O)nc(-c2cccc(NC(=O)c3ccno3)c2)n1
InChIInChI=1S/C21H25N5O5S/c1-14-12-30-9-8-26(14)19-11-17(13-32(2,28)29)23-20(25-19)15-4-3-5-16(10-15)24-21(27)18-6-7-22-31-18/h3-7,10-11,14,28-29H,8-9,12-13H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyVMRCYNXQHBSKHI-AWEZNQCLSA-N
MW459.53 g/mol
LogP3.49
Rot. Bonds6

About N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide

N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 59535908) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide
PubChem CID59535908
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC NameN-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide
SMILESC[C@H]1COCCN1c1cc(CS(C)(O)O)nc(-c2cccc(NC(=O)c3ccno3)c2)n1
InChIInChI=1S/C21H25N5O5S/c1-14-12-30-9-8-26(14)19-11-17(13-32(2,28)29)23-20(25-19)15-4-3-5-16(10-15)24-21(27)18-6-7-22-31-18/h3-7,10-11,14,28-29H,8-9,12-13H2,1-2H3,(H,24,27)/t14-/m0/s1
InChIKeyVMRCYNXQHBSKHI-AWEZNQCLSA-N
XLogP3.49
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

1-ethyl-3-[3-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427636
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
1-[2-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-methylurea
CID 24804328
1-[4-[4-[[dihydroxy(pyridin-4-yl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59380102
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
1-[2-fluoro-4-[4-[(3R)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]-3-propan-2-ylurea
CID 24804495
(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 141203775
1-[4-[4-(ethylsulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-propylurea
CID 71031466
3-[4-[4-(cyanomethylsulfonylmethyl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 24803174
phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 24802840
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide (CID 59535908) is N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide is C[C@H]1COCCN1c1cc(CS(C)(O)O)nc(-c2cccc(NC(=O)c3ccno3)c2)n1.
What is the InChIKey of N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is VMRCYNXQHBSKHI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-14-12-30-9-8-26(14)19-11-17(13-32(2,28)29)23-20(25-19)15-4-3-5-16(10-15)24-21(27)18-6-7-22-31-18/h3-7,10-11,14,28-29H,8-9,12-13H2,1-2H3,(H,24,27)/t14-/m0/s1.
What are the key properties of N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide?
N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[dihydroxy(methyl)-λ4-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 59535908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).