4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile

C25H25N5O3 — CID 137350952

IUPAC4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2nc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)co2)ncc1C#N
InChIInChI=1S/C25H25N5O3/c1-14-6-22(27-8-17(14)7-26)24-29-18(12-32-24)10-30-9-15(2)28-23(11-30)19-4-5-20-21(16(19)3)13-33-25(20)31/h4-6,8,12,15,23,28H,9-11,13H2,1-3H3/t15-,23-/m0/s1
InChIKeyACFCYMYINRCFSM-WNSKOXEYSA-N
MW443.51 g/mol
LogP3.43
Rot. Bonds4

About 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile

4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile (PubChem CID 137350952) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile
PubChem CID137350952
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile
SMILESCc1cc(-c2nc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)co2)ncc1C#N
InChIInChI=1S/C25H25N5O3/c1-14-6-22(27-8-17(14)7-26)24-29-18(12-32-24)10-30-9-15(2)28-23(11-30)19-4-5-20-21(16(19)3)13-33-25(20)31/h4-6,8,12,15,23,28H,9-11,13H2,1-3H3/t15-,23-/m0/s1
InChIKeyACFCYMYINRCFSM-WNSKOXEYSA-N
XLogP3.43
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(E)-7-{4-[4-(3-Morpholin-4-yl-propylcarbamoyl)-oxazol-2-yl]-phenyl}-7-pyridin-3-yl-hept-6-enoic acid
CID 10649580
(E)-7-[4-(4-Pentylcarbamoyl-oxazol-2-yl)-phenyl]-7-pyridin-3-yl-hept-6-enoic acid
CID 44301194
4-methyl-6-[5-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,2-oxazol-3-yl]pyridine-3-carbonitrile
CID 137351045
1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3237848
N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-pyridin-2-ylacetamide
CID 10287591
N-[[4-[4-(piperidine-1-carbonyl)-1,3-oxazol-2-yl]phenyl]methyl]-2-pyridin-3-ylacetamide
CID 10309749
(E)-7-{4-[4-(3-Ethoxy-propylcarbamoyl)-oxazol-2-yl]-phenyl}-7-pyridin-3-yl-hept-6-enoic acid
CID 10790792
1-[[5-methyl-2-(2-methylphenyl)-4-oxazolyl]methyl]-N-(3-pyridinylmethyl)-4-piperidinecarboxamide
CID 3244199
US10501449, Example 210-I
CID 137351017
US10501449, Example 191-I
CID 137351291
US10501449, Example 267-I
CID 145745940
N-[[2-(4-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-pyridin-3-ylmethanamine
CID 56671831

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile (CID 137350952) is 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile is Cc1cc(-c2nc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)co2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile?
The InChIKey is ACFCYMYINRCFSM-WNSKOXEYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-14-6-22(27-8-17(14)7-26)24-29-18(12-32-24)10-30-9-15(2)28-23(11-30)19-4-5-20-21(16(19)3)13-33-25(20)31/h4-6,8,12,15,23,28H,9-11,13H2,1-3H3/t15-,23-/m0/s1.
What are the key properties of 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile?
4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 443.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137350952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).